N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C26H32N4O6S — CID 131726980

IUPACN-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCCC(C)[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1O
InChIInChI=1S/C26H32N4O6S/c1-3-17(2)24(29-25(32)22-15-18-9-4-5-11-21(18)36-22)26(33)28-19-10-8-14-30(16-20(19)31)37(34,35)23-12-6-7-13-27-23/h4-7,9,11-13,15,17,19-20,24,31H,3,8,10,14,16H2,1-2H3,(H,28,33)(H,29,32)/t17?,19?,20?,24-/m0/s1
InChIKeyDGEDXVLSKVAGOU-TZSXHWLRSA-N
MW528.63 g/mol
LogP2.30
Rot. Bonds8

About N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 131726980) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID131726980
Molecular FormulaC26H32N4O6S
Molecular Weight528.63 g/mol
Exact Mass528.20
IUPAC NameN-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCCC(C)[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1O
InChIInChI=1S/C26H32N4O6S/c1-3-17(2)24(29-25(32)22-15-18-9-4-5-11-21(18)36-22)26(33)28-19-10-8-14-30(16-20(19)31)37(34,35)23-12-6-7-13-27-23/h4-7,9,11-13,15,17,19-20,24,31H,3,8,10,14,16H2,1-2H3,(H,28,33)(H,29,32)/t17?,19?,20?,24-/m0/s1
InChIKeyDGEDXVLSKVAGOU-TZSXHWLRSA-N
XLogP2.30
TPSA141.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide
CID 69310541
5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 91249647
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]furan-2-carboxamide
CID 54279097
N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 56981089
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 91312639
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide
CID 54207192
N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide
CID 139971959
N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 11699807
tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10791044
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
CID 59073592
N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 141047356
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 131726980) is N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is CCC(C)[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1O.
What is the InChIKey of N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is DGEDXVLSKVAGOU-TZSXHWLRSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-3-17(2)24(29-25(32)22-15-18-9-4-5-11-21(18)36-22)26(33)28-19-10-8-14-30(16-20(19)31)37(34,35)23-12-6-7-13-27-23/h4-7,9,11-13,15,17,19-20,24,31H,3,8,10,14,16H2,1-2H3,(H,28,33)(H,29,32)/t17?,19?,20?,24-/m0/s1.
What are the key properties of N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 131726980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).