(2S)-2-[[(2S)-2-acetamidohexanoyl]-(4-hydroxyphenyl)amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]pentanediamide

Systemtic Name: (2S)-2-[[(2S)-2-acetamidohexanoyl]-(4-hydroxyphenyl)amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]pentanediamide Openeye Name: (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxy-anilino)-N-[(1S)-2-[[(1R)-2-[[(1S)-1-[[(1S)-2-[(2-amino-2-oxo-ethyl)amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]pentanediamide CAS Name: (2S)-2-(N-[(2S)-2-acetamido-1-oxohexyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide IUPAC Name: (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide Traditional Name: (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxy-anilino)-N-[(1S)-2-[[(1R)-2-[[(1S)-1-[[(1S)-2-[(2-amino-2-keto-ethyl)amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-benzyl-2-keto-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]glutaramide Formula: C53H69N15O10 MolecularWeight: 1076.20946

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)N(C1=CC=C(C=C1)O)C(CCC(=O)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NCC(=O)N)NC(=O)C

Isomeric SMILES

CCCC[C@@H](C(=O)N(C1=CC=C(C=C1)O)[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)NCC(=O)N)NC(=O)C

InChI

InChI=1S/C53H69N15O10/c1-3-4-14-40(63-31(2)69)52(78)68(35-17-19-36(70)20-18-35)44(21-22-45(54)71)51(77)67-43(26-34-28-58-30-62-34)50(76)65-41(24-32-11-6-5-7-12-32)49(75)64-39(16-10-23-59-53(56)57)48(74)66-42(47(73)61-29-46(55)72)25-33-27-60-38-15-9-8-13-37(33)38/h5-9,11-13,15,17-20,27-28,30,39-44,60,70H,3-4,10,14,16,21-26,29H2,1-2H3,(H2,54,71)(H2,55,72)(H,58,62)(H,61,73)(H,63,69)(H,64,75)(H,65,76)(H,66,74)(H,67,77)(H4,56,57,59)/t39-,40-,41+,42-,43-,44-/m0/s1