(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-azanyl-2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-carboxy-carbamoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-2-(1-carbamimidoylpyrrolidin-2-yl)ethanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-azanyl-2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-carboxy-carbamoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-2-(1-carbamimidoylpyrrolidin-2-yl)ethanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-carboxy-carbamoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(1-carbamimidoylpyrrolidin-2-yl)acetyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2R)-6-amino-2-[[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-carboxyamino]-oxomethyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-2-(1-carbamimidoyl-2-pyrrolidinyl)-1-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-carboxycarbamoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(1-carbamimidoylpyrrolidin-2-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(1-amidinopyrrolidin-2-yl)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-carboxy-carbamoyl]amino]hexanoyl]prolyl]amino]acetyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-valeric acid Formula: C62H100N18O19 MolecularWeight: 1401.5666

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(C3CCCN3C(=N)N)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C3CCCN3C(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CCCCN)NC(=O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O

InChI

InChI=1S/C62H100N18O19/c1-5-36(4)49(54(91)71-42(58(95)96)30-35(2)3)73-51(88)41(31-37-17-19-38(81)20-18-37)70-52(89)44-15-10-23-77(44)56(93)39(13-8-22-68-59(64)65)69-55(92)50(43-14-9-25-79(43)60(66)67)74-53(90)45-16-11-24-78(45)57(94)40(12-6-7-21-63)72-61(97)80(62(98)99)29-28-75(32-46(82)83)26-27-76(33-47(84)85)34-48(86)87/h17-20,35-36,39-45,49-50,81H,5-16,21-34,63H2,1-4H3,(H3,66,67)(H,69,92)(H,70,89)(H,71,91)(H,72,97)(H,73,88)(H,74,90)(H,82,83)(H,84,85)(H,86,87)(H,95,96)(H,98,99)(H4,64,65,68)/t36-,39-,40+,41-,42-,43?,44-,45-,49-,50-/m0/s1