N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide

C25H32N4O6S — CID 56683636

IUPACN-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C25H32N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-6,9-10,13-14,17-20H,2-3,7-8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1
InChIKeyWGVGLTXVMMTGKM-HOJAQTOUSA-N
MW516.62 g/mol
LogP2.28
Rot. Bonds8

About N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide

N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide (PubChem CID 56683636) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
PubChem CID56683636
Molecular FormulaC25H32N4O6S
Molecular Weight516.62 g/mol
Exact Mass516.20
IUPAC NameN-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C25H32N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-6,9-10,13-14,17-20H,2-3,7-8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1
InChIKeyWGVGLTXVMMTGKM-HOJAQTOUSA-N
XLogP2.28
TPSA138.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide (CID 56683636) is N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide is C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1.
What is the InChIKey of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
The InChIKey is WGVGLTXVMMTGKM-HOJAQTOUSA-N. The full InChI is InChI=1S/C25H32N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-6,9-10,13-14,17-20H,2-3,7-8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1.
What are the key properties of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 56683636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).