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

C27H36N4O6S — CID 10325113

IUPACN-[(2S)-3-(1-methylcyclohexyl)-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](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C27H36N4O6S/c1-19-11-12-20(22(32)18-31(19)38(35,36)24-10-4-7-15-28-24)29-25(33)21(17-27(2)13-5-3-6-14-27)30-26(34)23-9-8-16-37-23/h4,7-10,15-16,19-21H,3,5-6,11-14,17-18H2,1-2H3,(H,29,33)(H,30,34)/t19-,20+,21+/m1/s1
InChIKeyXRICMNUNFOJQLQ-HKBOAZHASA-N
MW544.67 g/mol
LogP3.06
Rot. Bonds8

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

N-[(2S)-3-(1-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide (PubChem CID 10325113) has the molecular formula C27H36N4O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is N-[(2S)-3-(1-methylcyclohexyl)-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-(1-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
PubChem CID10325113
Molecular FormulaC27H36N4O6S
Molecular Weight544.67 g/mol
Exact Mass544.24
IUPAC NameN-[(2S)-3-(1-methylcyclohexyl)-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](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C27H36N4O6S/c1-19-11-12-20(22(32)18-31(19)38(35,36)24-10-4-7-15-28-24)29-25(33)21(17-27(2)13-5-3-6-14-27)30-26(34)23-9-8-16-37-23/h4,7-10,15-16,19-21H,3,5-6,11-14,17-18H2,1-2H3,(H,29,33)(H,30,34)/t19-,20+,21+/m1/s1
InChIKeyXRICMNUNFOJQLQ-HKBOAZHASA-N
XLogP3.06
TPSA138.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-(1-methylcyclohexyl)-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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Related Compounds

Relacatib
CID 6918602
N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide
CID 5287468
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4S,5S)-5-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 10165785
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4S,6S)-6-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 11692372
N-[(2S)-4-Methyl-1-[[(4R,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 10143615
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R,5S)-5-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 10165786
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4S,5R)-5-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 10187189
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R,5R)-5-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 10187190
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(2S)-3-oxo-4-(pyridine-2-sulfonamido)butan-2-yl]pentanamide
CID 10673009
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4S,7S)-7-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 11635243
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R,7R)-7-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 11685284
Furan-2-carboxylic acid {(S)-2-cyclohexyl-1-[(4S,7R)-7-methyl-3-oxo-1-(pyridine-2-sulfonyl)-azepan-4-ylcarbamoyl]-ethyl}-amide
CID 9893225

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1-methylcyclohexyl)-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-(1-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide (CID 10325113) is N-[(2S)-3-(1-methylcyclohexyl)-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-(1-methylcyclohexyl)-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-(1-methylcyclohexyl)-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](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1.
What is the InChIKey of N-[(2S)-3-(1-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
The InChIKey is XRICMNUNFOJQLQ-HKBOAZHASA-N. The full InChI is InChI=1S/C27H36N4O6S/c1-19-11-12-20(22(32)18-31(19)38(35,36)24-10-4-7-15-28-24)29-25(33)21(17-27(2)13-5-3-6-14-27)30-26(34)23-9-8-16-37-23/h4,7-10,15-16,19-21H,3,5-6,11-14,17-18H2,1-2H3,(H,29,33)(H,30,34)/t19-,20+,21+/m1/s1.
What are the key properties of N-[(2S)-3-(1-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
N-[(2S)-3-(1-methylcyclohexyl)-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 544.67 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1-methylcyclohexyl)-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 10325113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).