(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propionic acid Formula: C45H67N13O14S MolecularWeight: 1046.15718

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)N)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)N)N

InChI

InChI=1S/C45H67N13O14S/c1-3-22(2)36(58-37(64)27(46)14-15-34(47)62)43(70)55-31(19-35(48)63)41(68)56-32(20-59)42(69)52-28(5-4-16-51-45(49)50)38(65)53-29(17-23-6-10-25(60)11-7-23)39(66)54-30(18-24-8-12-26(61)13-9-24)40(67)57-33(21-73)44(71)72/h6-13,22,27-33,36,59-61,73H,3-5,14-21,46H2,1-2H3,(H2,47,62)(H2,48,63)(H,52,69)(H,53,65)(H,54,66)(H,55,70)(H,56,68)(H,57,67)(H,58,64)(H,71,72)(H4,49,50,51)/t22-,27-,28-,29-,30-,31-,32-,33-,36-/m0/s1