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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(2-azanylethanoylamino)-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxypropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(glycylamino)-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-propionic acid Formula: C53H75N13O15S MolecularWeight: 1166.3057

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)CN)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CN)O

InChI

InChI=1S/C53H75N13O15S/c1-29(44(72)60-36(20-22-82-3)46(74)65-41(28-68)52(80)81)58-47(75)38(25-33-16-18-34(70)19-17-33)62-45(73)35(15-10-21-57-53(55)56)61-50(78)40(27-67)64-48(76)39(24-32-13-8-5-9-14-32)63-51(79)43(30(2)69)66-49(77)37(59-42(71)26-54)23-31-11-6-4-7-12-31/h4-9,11-14,16-19,29-30,35-41,43,67-70H,10,15,20-28,54H2,1-3H3,(H,58,75)(H,59,71)(H,60,72)(H,61,78)(H,62,73)(H,63,79)(H,64,76)(H,65,74)(H,66,77)(H,80,81)(H4,55,56,57)/t29-,30+,35-,36-,37-,38-,39-,40-,41-,43-/m0/s1