4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid

C49H63N5O10 — CID 118109531

About 4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid

4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid (PubChem CID 118109531) has the molecular formula C49H63N5O10 and a molecular weight of 882.07 g/mol. Its IUPAC name is 4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 118109531
• Molecular Formula: C49H63N5O10
• Molecular Weight: 882.07 g/mol
• Exact Mass: 881.46
• IUPAC Name: 4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid
• SMILES: CN(Cc1cc2ccccc2n1CCC(=O)N1CCC(N(CCOCCOCCC(=O)OC(C)(C)C)C(=O)CCC(=O)O)CC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C49H63N5O10/c1-49(2,3)64-47(59)23-28-61-30-31-62-29-27-54(45(56)18-19-46(57)58)36-20-24-52(25-21-36)44(55)22-26-53-37(32-35-12-6-11-17-43(35)53)33-50(4)51(5)48(60)63-34-42-40-15-9-7-13-38(40)39-14-8-10-16-41(39)42/h6-17,32,36,42H,18-31,33-34H2,1-5H3,(H,57,58)
• InChIKey: VUVLYUIXUZCOGI-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 160.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.07
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid (CID 118109531) is 4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid is CN(Cc1cc2ccccc2n1CCC(=O)N1CCC(N(CCOCCOCCC(=O)OC(C)(C)C)C(=O)CCC(=O)O)CC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid?

The InChIKey is VUVLYUIXUZCOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N5O10/c1-49(2,3)64-47(59)23-28-61-30-31-62-29-27-54(45(56)18-19-46(57)58)36-20-24-52(25-21-36)44(55)22-26-53-37(32-35-12-6-11-17-43(35)53)33-50(4)51(5)48(60)63-34-42-40-15-9-7-13-38(40)39-14-8-10-16-41(39)42/h6-17,32,36,42H,18-31,33-34H2,1-5H3,(H,57,58).

What are the key properties of 4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid?

4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 882.07 g/mol, XLogP of 6.71, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118109531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).