(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-(glycylamino)-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-5-guanidino-valeric acid Formula: C51H84N14O15 MolecularWeight: 1133.29746

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(C(C)C)NC(=O)CN

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CN

InChI

InChI=1S/C51H84N14O15/c1-8-27(6)40(63-46(75)39(26(4)5)62-38(70)23-52)47(76)61-35(24-66)44(73)59-33(22-29-13-15-30(68)16-14-29)43(72)57-31(17-18-37(53)69)42(71)64-41(28(7)67)48(77)60-34(21-25(2)3)49(78)65-20-10-12-36(65)45(74)58-32(50(79)80)11-9-19-56-51(54)55/h13-16,25-28,31-36,39-41,66-68H,8-12,17-24,52H2,1-7H3,(H2,53,69)(H,57,72)(H,58,74)(H,59,73)(H,60,77)(H,61,76)(H,62,70)(H,63,75)(H,64,71)(H,79,80)(H4,54,55,56)/t27-,28+,31-,32-,33-,34-,35-,36-,39-,40-,41-/m0/s1