N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide

C27H38N4O6S — CID 142098197

About N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide

N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide (PubChem CID 142098197) has the molecular formula C27H38N4O6S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide
• PubChem CID: 142098197
• Molecular Formula: C27H38N4O6S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide
• SMILES: CCCN(CC(=O)C(CC)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccco1)S(=O)(=O)c1ccccn1
• InChI: InChI=1S/C27H38N4O6S/c1-3-16-31(38(35,36)25-14-8-9-15-28-25)19-23(32)21(4-2)29-26(33)22(18-20-11-6-5-7-12-20)30-27(34)24-13-10-17-37-24/h8-10,13-15,17,20-22H,3-7,11-12,16,18-19H2,1-2H3,(H,29,33)(H,30,34)/t21?,22-/m0/s1
• InChIKey: LYWUIJDFXYFTJT-KEKNWZKVSA-N
• XLogP: 3.31
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide (CID 142098197) is N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide is CCCN(CC(=O)C(CC)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccco1)S(=O)(=O)c1ccccn1.

What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide?

The InChIKey is LYWUIJDFXYFTJT-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H38N4O6S/c1-3-16-31(38(35,36)25-14-8-9-15-28-25)19-23(32)21(4-2)29-26(33)22(18-20-11-6-5-7-12-20)30-27(34)24-13-10-17-37-24/h8-10,13-15,17,20-22H,3-7,11-12,16,18-19H2,1-2H3,(H,29,33)(H,30,34)/t21?,22-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide?

N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 3.31, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-1-[propyl(pyridin-2-ylsulfonyl)amino]pentan-3-yl]amino]propan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 142098197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).