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

Systemtic Name: 2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(2-azanylethanoylamino)-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]acetic acid CAS Name: 2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(glycylamino)-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-keto-butanoyl]amino]-4-(methylthio)butanoyl]amino]acetic acid Formula: C50H76N14O15S MolecularWeight: 1145.28824

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)CN

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN

InChI

InChI=1S/C50H76N14O15S/c1-5-26(2)40(48(78)60-34(21-29-13-15-30(67)16-14-29)44(74)59-35(22-37(52)68)46(76)58-32(17-19-80-4)42(72)56-24-39(70)71)63-47(77)36(25-65)62-45(75)33(20-28-10-7-6-8-11-28)61-49(79)41(27(3)66)64-43(73)31(57-38(69)23-51)12-9-18-55-50(53)54/h6-8,10-11,13-16,26-27,31-36,40-41,65-67H,5,9,12,17-25,51H2,1-4H3,(H2,52,68)(H,56,72)(H,57,69)(H,58,76)(H,59,74)(H,60,78)(H,61,79)(H,62,75)(H,63,77)(H,64,73)(H,70,71)(H4,53,54,55)/t26-,27+,31-,32-,33-,34-,35-,36-,40-,41-/m0/s1