(2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide

C30H40N4O6 — CID 10302846

About (2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide

(2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide (PubChem CID 10302846) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide
• PubChem CID: 10302846
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: (2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide
• SMILES: CCCCC[C@H](CC(=O)NCc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C30H40N4O6/c1-2-3-5-11-24(19-28(36)31-20-23-13-15-25(16-14-23)34(39)40)29(37)32-27(18-22-9-6-4-7-10-22)30(38)33-17-8-12-26(33)21-35/h4,6-7,9-10,13-16,24,26-27,35H,2-3,5,8,11-12,17-21H2,1H3,(H,31,36)(H,32,37)/t24-,26+,27+/m1/s1
• InChIKey: HURBEJSSBZDFTQ-STXQHDJLSA-N
• XLogP: 3.51
• TPSA: 141.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide?

The IUPAC name of (2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide (CID 10302846) is (2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide is CCCCC[C@H](CC(=O)NCc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CO.

What is the InChIKey of (2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide?

The InChIKey is HURBEJSSBZDFTQ-STXQHDJLSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-2-3-5-11-24(19-28(36)31-20-23-13-15-25(16-14-23)34(39)40)29(37)32-27(18-22-9-6-4-7-10-22)30(38)33-17-8-12-26(33)21-35/h4,6-7,9-10,13-16,24,26-27,35H,2-3,5,8,11-12,17-21H2,1H3,(H,31,36)(H,32,37)/t24-,26+,27+/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide?

(2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide has a molecular weight of 552.67 g/mol, XLogP of 3.51, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide is sourced from PubChem (CID 10302846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).