(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide

C37H43N5O7 — CID 146192103

About (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide

(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 146192103) has the molecular formula C37H43N5O7 and a molecular weight of 669.78 g/mol. Its IUPAC name is (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide
• PubChem CID: 146192103
• Molecular Formula: C37H43N5O7
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.32
• IUPAC Name: (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide
• SMILES: NC(=O)C(=O)C1(NC(=O)[C@@H]2C[C@H](n3ccccc3=O)CN2C(=O)C(CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)CCOCC1
• InChI: InChI=1S/C37H43N5O7/c38-33(45)32(44)37(15-18-49-19-16-37)40-35(47)30-22-28(41-17-7-6-12-31(41)43)23-42(30)36(48)29(20-24-8-2-1-3-9-24)39-34(46)27-14-13-25-10-4-5-11-26(25)21-27/h4-7,10-14,17,21,24,28-30H,1-3,8-9,15-16,18-20,22-23H2,(H2,38,45)(H,39,46)(H,40,47)/t28-,29?,30-/m0/s1
• InChIKey: MPMDCFHHYNVIFJ-ZLZIOLORSA-N
• XLogP: 2.63
• TPSA: 169.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide (CID 146192103) is (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide is NC(=O)C(=O)C1(NC(=O)[C@@H]2C[C@H](n3ccccc3=O)CN2C(=O)C(CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)CCOCC1.

What is the InChIKey of (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide?

The InChIKey is MPMDCFHHYNVIFJ-ZLZIOLORSA-N. The full InChI is InChI=1S/C37H43N5O7/c38-33(45)32(44)37(15-18-49-19-16-37)40-35(47)30-22-28(41-17-7-6-12-31(41)43)23-42(30)36(48)29(20-24-8-2-1-3-9-24)39-34(46)27-14-13-25-10-4-5-11-26(25)21-27/h4-7,10-14,17,21,24,28-30H,1-3,8-9,15-16,18-20,22-23H2,(H2,38,45)(H,39,46)(H,40,47)/t28-,29?,30-/m0/s1.

What are the key properties of (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 669.78 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146192103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).