N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide

About N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide

N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 70675100) has the molecular formula C32H48N4O6S and a molecular weight of 616.83 g/mol. Its IUPAC name is N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID	70675100
Molecular Formula	C32H48N4O6S
Molecular Weight	616.83 g/mol
Exact Mass	616.33
IUPAC Name	N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
SMILES	COc1ccc(CCC(=O)NS(=O)(=O)C(C)C)c(CN2CCC[C@H]2c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
InChI	InChI=1S/C32H48N4O6S/c1-23(2)43(39,40)35-30(37)17-15-25-14-16-27(41-3)20-26(25)21-36-19-9-13-29(36)32-34-28(22-42-32)31(38)33-18-8-7-12-24-10-5-4-6-11-24/h14,16,20,22-24,29H,4-13,15,17-19,21H2,1-3H3,(H,33,38)(H,35,37)/t29-/m0/s1
InChIKey	IWZLMWSMBWBUNR-LJAQVGFWSA-N
XLogP	5.29
TPSA	130.84 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide (CID 70675100) is N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide is COc1ccc(CCC(=O)NS(=O)(=O)C(C)C)c(CN2CCC[C@H]2c2nc(C(=O)NCCCCC3CCCCC3)co2)c1.

What is the InChIKey of N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is IWZLMWSMBWBUNR-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H48N4O6S/c1-23(2)43(39,40)35-30(37)17-15-25-14-16-27(41-3)20-26(25)21-36-19-9-13-29(36)32-34-28(22-42-32)31(38)33-18-8-7-12-24-10-5-4-6-11-24/h14,16,20,22-24,29H,4-13,15,17-19,21H2,1-3H3,(H,33,38)(H,35,37)/t29-/m0/s1.

What are the key properties of N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?

N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 616.83 g/mol, XLogP of 5.29, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70675100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).