(1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid

C57H65ClN10O14 — CID 89399592

About (1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid

(1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 89399592) has the molecular formula C57H65ClN10O14 and a molecular weight of 1149.66 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
• PubChem CID: 89399592
• Molecular Formula: C57H65ClN10O14
• Molecular Weight: 1149.66 g/mol
• Exact Mass: 1148.44
• IUPAC Name: (1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
• SMILES: CC(C)[C@H](NCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O[C@H]4C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc54)cc3c2)cc1
• InChI: InChI=1S/C57H65ClN10O14/c1-29(2)48(61-21-20-60-44(69)10-6-22-67-45(70)17-18-46(67)71)54(77)66-39(9-5-19-62-57(59)81)53(76)63-33-13-11-30(12-14-33)52(75)64-34-15-16-38-31(23-34)24-40(65-38)55(78)68-28-32(27-58)47-36-8-4-3-7-35(36)42(26-41(47)68)82-43-25-37(56(79)80)49(72)51(74)50(43)73/h3-4,7-8,11-18,23-24,26,29,32,37,39,43,48-51,61,65,72-74H,5-6,9-10,19-22,25,27-28H2,1-2H3,(H,60,69)(H,63,76)(H,64,75)(H,66,77)(H,79,80)(H3,59,62,81)/t32-,37+,39+,43+,48+,49-,50+,51+/m1/s1
• InChIKey: QYLWFSDYGIMKCO-DUVFYLSXSA-N
• XLogP: 2.80
• TPSA: 364.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.66
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

The IUPAC name of (1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid (CID 89399592) is (1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for (1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid is CC(C)[C@H](NCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O[C@H]4C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc54)cc3c2)cc1.

What is the InChIKey of (1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

The InChIKey is QYLWFSDYGIMKCO-DUVFYLSXSA-N. The full InChI is InChI=1S/C57H65ClN10O14/c1-29(2)48(61-21-20-60-44(69)10-6-22-67-45(70)17-18-46(67)71)54(77)66-39(9-5-19-62-57(59)81)53(76)63-33-13-11-30(12-14-33)52(75)64-34-15-16-38-31(23-34)24-40(65-38)55(78)68-28-32(27-58)47-36-8-4-3-7-35(36)42(26-41(47)68)82-43-25-37(56(79)80)49(72)51(74)50(43)73/h3-4,7-8,11-18,23-24,26,29,32,37,39,43,48-51,61,65,72-74H,5-6,9-10,19-22,25,27-28H2,1-2H3,(H,60,69)(H,63,76)(H,64,75)(H,66,77)(H,79,80)(H3,59,62,81)/t32-,37+,39+,43+,48+,49-,50+,51+/m1/s1.

What are the key properties of (1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

(1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 1149.66 g/mol, XLogP of 2.80, 24 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 89399592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).