1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide

C44H65N9O8 — CID 146429347

About 1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide

1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide (PubChem CID 146429347) has the molecular formula C44H65N9O8 and a molecular weight of 848.06 g/mol. Its IUPAC name is 1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide
• PubChem CID: 146429347
• Molecular Formula: C44H65N9O8
• Molecular Weight: 848.06 g/mol
• Exact Mass: 847.50
• IUPAC Name: 1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide
• SMILES: CNCCCC(NC(=O)CNC(=O)CCC(=O)N1CCC(C(N)=O)C(C)C1)C(=O)Nc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)C(C)C(OC)C2CCCN2)cc1
• InChI: InChI=1S/C44H65N9O8/c1-28-27-53(23-20-33(28)41(45)57)39(56)19-18-37(54)48-26-38(55)51-35(13-8-21-46-3)44(60)50-32-16-14-31(15-17-32)25-49-43(59)36(24-30-10-6-5-7-11-30)52-42(58)29(2)40(61-4)34-12-9-22-47-34/h5-7,10-11,14-17,28-29,33-36,40,46-47H,8-9,12-13,18-27H2,1-4H3,(H2,45,57)(H,48,54)(H,49,59)(H,50,60)(H,51,55)(H,52,58)
• InChIKey: AHDUYDPJQRLHHL-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 242.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.06
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide (CID 146429347) is 1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide is CNCCCC(NC(=O)CNC(=O)CCC(=O)N1CCC(C(N)=O)C(C)C1)C(=O)Nc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)C(C)C(OC)C2CCCN2)cc1.

What is the InChIKey of 1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide?

The InChIKey is AHDUYDPJQRLHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65N9O8/c1-28-27-53(23-20-33(28)41(45)57)39(56)19-18-37(54)48-26-38(55)51-35(13-8-21-46-3)44(60)50-32-16-14-31(15-17-32)25-49-43(59)36(24-30-10-6-5-7-11-30)52-42(58)29(2)40(61-4)34-12-9-22-47-34/h5-7,10-11,14-17,28-29,33-36,40,46-47H,8-9,12-13,18-27H2,1-4H3,(H2,45,57)(H,48,54)(H,49,59)(H,50,60)(H,51,55)(H,52,58).

What are the key properties of 1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide?

1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide has a molecular weight of 848.06 g/mol, XLogP of 0.72, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[1-[4-[[[2-[(3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)amino]-3-phenylpropanoyl]amino]methyl]anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxamide is sourced from PubChem (CID 146429347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).