5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

C27H32N4O7S — CID 59045843

IUPAC5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]3CCCN(S(=O)(=O)c4ccccn4)CC3=O)cc2c1
InChIInChI=1S/C27H32N4O7S/c1-17(2)13-21(30-27(34)24-15-18-14-19(37-3)9-10-23(18)38-24)26(33)29-20-7-6-12-31(16-22(20)32)39(35,36)25-8-4-5-11-28-25/h4-5,8-11,14-15,17,20-21H,6-7,12-13,16H2,1-3H3,(H,29,33)(H,30,34)/t20-,21-/m1/s1
InChIKeyFRJRAYQZMBXNPU-NHCUHLMSSA-N
MW556.64 g/mol
LogP2.52
Rot. Bonds9

About 5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 59045843) has the molecular formula C27H32N4O7S and a molecular weight of 556.64 g/mol. Its IUPAC name is 5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID59045843
Molecular FormulaC27H32N4O7S
Molecular Weight556.64 g/mol
Exact Mass556.20
IUPAC Name5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]3CCCN(S(=O)(=O)c4ccccn4)CC3=O)cc2c1
InChIInChI=1S/C27H32N4O7S/c1-17(2)13-21(30-27(34)24-15-18-14-19(37-3)9-10-23(18)38-24)26(33)29-20-7-6-12-31(16-22(20)32)39(35,36)25-8-4-5-11-28-25/h4-5,8-11,14-15,17,20-21H,6-7,12-13,16H2,1-3H3,(H,29,33)(H,30,34)/t20-,21-/m1/s1
InChIKeyFRJRAYQZMBXNPU-NHCUHLMSSA-N
XLogP2.52
TPSA147.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-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
5-(2-Morpholin-4-ylethoxy)benzofuran-2-carboxylic acid ((S)-3-methyl-1-{(S)-3-oxo-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-ylcarbamoyl}butyl)amide
CID 5287549
(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

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (CID 59045843) is 5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]3CCCN(S(=O)(=O)c4ccccn4)CC3=O)cc2c1.
What is the InChIKey of 5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is FRJRAYQZMBXNPU-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H32N4O7S/c1-17(2)13-21(30-27(34)24-15-18-14-19(37-3)9-10-23(18)38-24)26(33)29-20-7-6-12-31(16-22(20)32)39(35,36)25-8-4-5-11-28-25/h4-5,8-11,14-15,17,20-21H,6-7,12-13,16H2,1-3H3,(H,29,33)(H,30,34)/t20-,21-/m1/s1.
What are the key properties of 5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59045843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).