bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate

C60H70Cl2N6O10 — CID 57031490

About bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate

bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate (PubChem CID 57031490) has the molecular formula C60H70Cl2N6O10 and a molecular weight of 1106.16 g/mol. Its IUPAC name is bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate.

Molecular Properties

• Compound Name: bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate
• PubChem CID: 57031490
• Molecular Formula: C60H70Cl2N6O10
• Molecular Weight: 1106.16 g/mol
• Exact Mass: 1104.45
• IUPAC Name: bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate
• SMILES: CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1Cl)C(=O)NC(COC(=O)CCC(=O)OCC(Cc1ccccc1)NC(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1CCCCC1Cl)Cc1ccccc1
• InChI: InChI=1S/C60H70Cl2N6O10/c1-59(33-41-35-63-49-25-13-9-21-45(41)49,67-57(73)77-51-27-15-11-23-47(51)61)55(71)65-43(31-39-17-5-3-6-18-39)37-75-53(69)29-30-54(70)76-38-44(32-40-19-7-4-8-20-40)66-56(72)60(2,34-42-36-64-50-26-14-10-22-46(42)50)68-58(74)78-52-28-16-12-24-48(52)62/h3-10,13-14,17-22,25-26,35-36,43-44,47-48,51-52,63-64H,11-12,15-16,23-24,27-34,37-38H2,1-2H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74)
• InChIKey: KOLMXPNZPKGYRD-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 219.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.16
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate?

The IUPAC name of bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate (CID 57031490) is bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate.

What is the SMILES notation for bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate?

The canonical SMILES for bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate is CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1Cl)C(=O)NC(COC(=O)CCC(=O)OCC(Cc1ccccc1)NC(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1CCCCC1Cl)Cc1ccccc1.

What is the InChIKey of bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate?

The InChIKey is KOLMXPNZPKGYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H70Cl2N6O10/c1-59(33-41-35-63-49-25-13-9-21-45(41)49,67-57(73)77-51-27-15-11-23-47(51)61)55(71)65-43(31-39-17-5-3-6-18-39)37-75-53(69)29-30-54(70)76-38-44(32-40-19-7-4-8-20-40)66-56(72)60(2,34-42-36-64-50-26-14-10-22-46(42)50)68-58(74)78-52-28-16-12-24-48(52)62/h3-10,13-14,17-22,25-26,35-36,43-44,47-48,51-52,63-64H,11-12,15-16,23-24,27-34,37-38H2,1-2H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74).

What are the key properties of bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate?

bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate has a molecular weight of 1106.16 g/mol, XLogP of 9.83, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate is sourced from PubChem (CID 57031490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).