(2S)-N-[(2S)-4-azanyl-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[2-(4-tert-butyl-1-sulfanyl-cyclohexyl)ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]pentanediamide

Systemtic Name: (2S)-N-[(2S)-4-azanyl-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[2-(4-tert-butyl-1-sulfanyl-cyclohexyl)ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]pentanediamide Openeye Name: (2S)-N-[(1S)-3-amino-1-[[(1R)-2-[(2S)-2-[[(1R)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-1-methanethioyl-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]-2-[[(2S)-2-[[(2S)-2-[[2-(4-tert-butyl-1-sulfanyl-cyclohexyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]pentanediamide CAS Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxo-3-sulfanylidenepropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-(4-tert-butyl-1-mercaptocyclohexyl)-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]pentanediamide IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-(4-tert-butyl-1-sulfanylcyclohexyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide Traditional Name: (2S)-N-[(1S)-3-amino-1-[[(1R)-2-[(2S)-2-[[(1R)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidino]-2-keto-1-thioformyl-ethyl]carbamoyl]-3-keto-propyl]-2-[[(2S)-2-[[(2S)-2-[[2-(4-tert-butyl-1-mercapto-cyclohexyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]glutaramide Formula: C55H80N14O12S2 MolecularWeight: 1193.4403

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1CCC(CC1)(CC(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C=S)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)S

Isomeric SMILES

CC(C)(C)C1CCC(CC1)(CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C=S)C(=O)N4CCC[C@H]4C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)S

InChI

InChI=1S/C55H80N14O12S2/c1-54(2,3)33-19-21-55(83,22-20-33)28-45(74)63-37(26-32-13-15-34(70)16-14-32)48(77)66-38(25-31-9-5-4-6-10-31)49(78)64-36(17-18-42(56)71)47(76)67-39(27-43(57)72)50(79)68-40(30-82)52(81)69-24-8-12-41(69)51(80)65-35(11-7-23-61-53(59)60)46(75)62-29-44(58)73/h4-6,9-10,13-16,30,33,35-41,70,83H,7-8,11-12,17-29H2,1-3H3,(H2,56,71)(H2,57,72)(H2,58,73)(H,62,75)(H,63,74)(H,64,78)(H,65,80)(H,66,77)(H,67,76)(H,68,79)(H4,59,60,61)/t33?,35-,36+,37+,38+,39+,40+,41+,55?/m1/s1