1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide

C21H32N4O5S — CID 173194102

IUPAC1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)CCC2(C(N)=O)CCCC2)[C@@H](O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C21H32N4O5S/c1-15-7-8-16(24-18(27)9-12-21(20(22)28)10-3-4-11-21)17(26)14-25(15)31(29,30)19-6-2-5-13-23-19/h2,5-6,13,15-17,26H,3-4,7-12,14H2,1H3,(H2,22,28)(H,24,27)/t15-,16+,17+/m1/s1
InChIKeyYRZUVYUNAYJNSN-IKGGRYGDSA-N
MW452.58 g/mol
LogP0.93
Rot. Bonds7

About 1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide

1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide (PubChem CID 173194102) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide
PubChem CID173194102
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Name1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)CCC2(C(N)=O)CCCC2)[C@@H](O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C21H32N4O5S/c1-15-7-8-16(24-18(27)9-12-21(20(22)28)10-3-4-11-21)17(26)14-25(15)31(29,30)19-6-2-5-13-23-19/h2,5-6,13,15-17,26H,3-4,7-12,14H2,1H3,(H2,22,28)(H,24,27)/t15-,16+,17+/m1/s1
InChIKeyYRZUVYUNAYJNSN-IKGGRYGDSA-N
XLogP0.93
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide
CID 69003326
(2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide
CID 21036384
N-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide
CID 10289862
N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 141047356
3-[(2S)-1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]furo[3,2-b]pyridine-2-carboxamide
CID 151898485
N-[(2S)-1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide
CID 59827289
N-[(1S,2R)-2-methylcyclohexyl]-2-pyridin-2-ylsulfonylacetamide
CID 94027180
(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide
CID 69310541
(2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide
CID 142087256
(4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide
CID 173158705
N-[(2R)-3-(1-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 10393099
tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10791044

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide (CID 173194102) is 1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide is C[C@@H]1CC[C@H](NC(=O)CCC2(C(N)=O)CCCC2)[C@@H](O)CN1S(=O)(=O)c1ccccn1.
What is the InChIKey of 1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide?
The InChIKey is YRZUVYUNAYJNSN-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-15-7-8-16(24-18(27)9-12-21(20(22)28)10-3-4-11-21)17(26)14-25(15)31(29,30)19-6-2-5-13-23-19/h2,5-6,13,15-17,26H,3-4,7-12,14H2,1H3,(H2,22,28)(H,24,27)/t15-,16+,17+/m1/s1.
What are the key properties of 1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide?
1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 173194102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).