(2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid

C23H29N3O6 — CID 69000666

IUPAC(2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid
SMILESCC(C)CC(NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(C(=O)O)CC1=O
InChIInChI=1S/C23H29N3O6/c1-13(2)10-17(25-22(29)20-11-15-6-4-5-7-19(15)32-20)21(28)24-16-9-8-14(3)26(23(30)31)12-18(16)27/h4-7,11,13-14,16-17H,8-10,12H2,1-3H3,(H,24,28)(H,25,29)(H,30,31)/t14-,16+,17?/m1/s1
InChIKeyJXKDDFQSGRZCAQ-UMFITKPXSA-N
MW443.50 g/mol
LogP2.79
Rot. Bonds6

About (2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid

(2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid (PubChem CID 69000666) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid
PubChem CID69000666
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name(2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid
SMILESCC(C)CC(NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(C(=O)O)CC1=O
InChIInChI=1S/C23H29N3O6/c1-13(2)10-17(25-22(29)20-11-15-6-4-5-7-19(15)32-20)21(28)24-16-9-8-14(3)26(23(30)31)12-18(16)27/h4-7,11,13-14,16-17H,8-10,12H2,1-3H3,(H,24,28)(H,25,29)(H,30,31)/t14-,16+,17?/m1/s1
InChIKeyJXKDDFQSGRZCAQ-UMFITKPXSA-N
XLogP2.79
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide
CID 72943250
N-[4-methyl-1-[(7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 21036468
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 90919269
(2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide
CID 72943358
N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045797
benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate
CID 140506281
N-[(2S)-1-[[(4S,7R)-1-(2,3-dihydropyridin-1-ium-6-ylsulfonyl)-3,7-dimethylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 142087245
N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 90894732
5-fluoro-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 59045775
N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 59045828
N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide
CID 69313139

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid?
The IUPAC name of (2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid (CID 69000666) is (2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid is CC(C)CC(NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(C(=O)O)CC1=O.
What is the InChIKey of (2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid?
The InChIKey is JXKDDFQSGRZCAQ-UMFITKPXSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-13(2)10-17(25-22(29)20-11-15-6-4-5-7-19(15)32-20)21(28)24-16-9-8-14(3)26(23(30)31)12-18(16)27/h4-7,11,13-14,16-17H,8-10,12H2,1-3H3,(H,24,28)(H,25,29)(H,30,31)/t14-,16+,17?/m1/s1.
What are the key properties of (2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid?
(2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid is sourced from PubChem (CID 69000666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).