(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-5-[[azanyl(nitramido)methylidene]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]-N-[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-5-[[azanyl(nitramido)methylidene]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]-N-[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-guanidino-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-5-[[amino(nitramido)methylene]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]-N-[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-N-[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-guanidino-pentanoyl]amino]-3-mercapto-propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-5-[[amino(nitramido)methylene]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]-N-[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]pyrrolidine-2-carboxamide Formula: C58H98N22O15S3 MolecularWeight: 1439.73212

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(CS)C(=O)N)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(CCCN=C(N)N)NC(=O)C

Isomeric SMILES

CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N[N+](=O)[O-])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C

InChI

InChI=1S/C58H98N22O15S3/c1-30(2)25-39(73-49(87)37(19-24-98-6)71-52(90)42(29-97)76-48(86)35(69-32(5)81)11-7-20-65-56(60)61)47(85)68-27-44(83)70-36(12-8-22-67-58(64)78-80(94)95)50(88)77-45(31(3)4)54(92)74-40(26-33-15-17-34(82)18-16-33)51(89)72-38(13-9-21-66-57(62)63)55(93)79-23-10-14-43(79)53(91)75-41(28-96)46(59)84/h15-18,30-31,35-43,45,82,96-97H,7-14,19-29H2,1-6H3,(H2,59,84)(H,68,85)(H,69,81)(H,70,83)(H,71,90)(H,72,89)(H,73,87)(H,74,92)(H,75,91)(H,76,86)(H,77,88)(H4,60,61,65)(H4,62,63,66)(H3,64,67,78)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,45-/m0/s1