(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide

About (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide (PubChem CID 146192405) has the molecular formula C36H42N6O7 and a molecular weight of 670.77 g/mol. Its IUPAC name is (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide
PubChem CID	146192405
Molecular Formula	C36H42N6O7
Molecular Weight	670.77 g/mol
Exact Mass	670.31
IUPAC Name	(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide
SMILES	NC(=O)C(=O)C1(NC(=O)[C@@H]2C[C@H](n3ncccc3=O)CN2C(=O)C(CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)CCOCC1
InChI	InChI=1S/C36H42N6O7/c37-32(45)31(44)36(14-17-49-18-15-36)40-34(47)29-21-27(42-30(43)11-6-16-38-42)22-41(29)35(48)28(19-23-7-2-1-3-8-23)39-33(46)26-13-12-24-9-4-5-10-25(24)20-26/h4-6,9-13,16,20,23,27-29H,1-3,7-8,14-15,17-19,21-22H2,(H2,37,45)(H,39,46)(H,40,47)/t27-,28?,29-/m0/s1
InChIKey	WMCSDQPNSRNJHI-QBGWAWDMSA-N
XLogP	2.03
TPSA	182.79 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.77
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

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-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide (CID 146192405) is (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(6-oxopyridazin-1-yl)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-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide is NC(=O)C(=O)C1(NC(=O)[C@@H]2C[C@H](n3ncccc3=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-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is WMCSDQPNSRNJHI-QBGWAWDMSA-N. The full InChI is InChI=1S/C36H42N6O7/c37-32(45)31(44)36(14-17-49-18-15-36)40-34(47)29-21-27(42-30(43)11-6-16-38-42)22-41(29)35(48)28(19-23-7-2-1-3-8-23)39-33(46)26-13-12-24-9-4-5-10-25(24)20-26/h4-6,9-13,16,20,23,27-29H,1-3,7-8,14-15,17-19,21-22H2,(H2,37,45)(H,39,46)(H,40,47)/t27-,28?,29-/m0/s1.

What are the key properties of (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 670.77 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146192405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).