(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1,4-dioxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-propanoyl]amino]-4-keto-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propionic acid Formula: C45H58N12O10 MolecularWeight: 927.01642

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(C)C(=O)O)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](C)C(=O)O)N

InChI

InChI=1S/C45H58N12O10/c1-24(46)38(60)54-34(19-26-9-4-3-5-10-26)41(63)57-36(22-37(47)59)43(65)53-32(13-8-18-50-45(48)49)39(61)56-35(21-28-23-51-31-12-7-6-11-30(28)31)42(64)55-33(40(62)52-25(2)44(66)67)20-27-14-16-29(58)17-15-27/h3-7,9-12,14-17,23-25,32-36,51,58H,8,13,18-22,46H2,1-2H3,(H2,47,59)(H,52,62)(H,53,65)(H,54,60)(H,55,64)(H,56,61)(H,57,63)(H,66,67)(H4,48,49,50)/t24-,25-,32-,33-,34-,35-,36-/m0/s1