(3S)-3-azanyl-4-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-cyclohexyloxy-1-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-azanyl-4-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-cyclohexyloxy-1-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-amino-4-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[(2S)-2-[[(1S)-1-carboxy-3-(cyclohexoxy)-3-oxo-propyl]carbamoyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-4-cyclohexyloxy-1-hydroxy-1,4-dioxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-cyclohexyloxy-1-hydroxy-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-amino-4-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[(2S)-2-[[(1S)-1-carboxy-3-(cyclohexoxy)-3-keto-propyl]carbamoyl]pyrrolidino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-4-keto-butyric acid Formula: C51H77N13O14 MolecularWeight: 1096.23578

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC(=O)OC3CCCCC3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)OC3CCCCC3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C51H77N13O14/c1-5-28(4)42(48(74)60-36(22-30-25-55-26-57-30)49(75)64-20-10-14-38(64)46(72)61-37(50(76)77)24-40(68)78-32-11-7-6-8-12-32)63-45(71)35(21-29-15-17-31(65)18-16-29)59-47(73)41(27(2)3)62-44(70)34(13-9-19-56-51(53)54)58-43(69)33(52)23-39(66)67/h15-18,25-28,32-38,41-42,65H,5-14,19-24,52H2,1-4H3,(H,55,57)(H,58,69)(H,59,73)(H,60,74)(H,61,72)(H,62,70)(H,63,71)(H,66,67)(H,76,77)(H4,53,54,56)/t28-,33-,34-,35-,36-,37-,38-,41-,42-/m0/s1