N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide

C32H35N5O5 — CID 42771398

About N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide

N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide (PubChem CID 42771398) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
• PubChem CID: 42771398
• Molecular Formula: C32H35N5O5
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
• SMILES: COc1cccc(Cn2cccc2CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(C)C)c1
• InChI: InChI=1S/C32H35N5O5/c1-24(2)36(32(39)33-27-14-16-28(17-15-27)37(40)41)23-31(38)35(20-25-9-5-4-6-10-25)22-29-12-8-18-34(29)21-26-11-7-13-30(19-26)42-3/h4-19,24H,20-23H2,1-3H3,(H,33,39)
• InChIKey: ZKSWDBKXAAENJK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 109.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide?

The IUPAC name of N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide (CID 42771398) is N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide.

What is the SMILES notation for N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide?

The canonical SMILES for N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide is COc1cccc(Cn2cccc2CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(C)C)c1.

What is the InChIKey of N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide?

The InChIKey is ZKSWDBKXAAENJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-24(2)36(32(39)33-27-14-16-28(17-15-27)37(40)41)23-31(38)35(20-25-9-5-4-6-10-25)22-29-12-8-18-34(29)21-26-11-7-13-30(19-26)42-3/h4-19,24H,20-23H2,1-3H3,(H,33,39).

What are the key properties of N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide?

N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide has a molecular weight of 569.66 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 42771398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).