(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide

C17H28N4O4S — CID 69310541

IUPAC(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1O
InChIInChI=1S/C17H28N4O4S/c1-3-12(2)16(18)17(23)20-13-7-6-10-21(11-14(13)22)26(24,25)15-8-4-5-9-19-15/h4-5,8-9,12-14,16,22H,3,6-7,10-11,18H2,1-2H3,(H,20,23)/t12?,13?,14?,16-/m0/s1
InChIKeyVCHMKTQVOJUNCV-OXCCAUKLSA-N
MW384.50 g/mol
LogP0.09
Rot. Bonds6

About (2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide

(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide (PubChem CID 69310541) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide
PubChem CID69310541
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1O
InChIInChI=1S/C17H28N4O4S/c1-3-12(2)16(18)17(23)20-13-7-6-10-21(11-14(13)22)26(24,25)15-8-4-5-9-19-15/h4-5,8-9,12-14,16,22H,3,6-7,10-11,18H2,1-2H3,(H,20,23)/t12?,13?,14?,16-/m0/s1
InChIKeyVCHMKTQVOJUNCV-OXCCAUKLSA-N
XLogP0.09
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 131726980
N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 141047356
tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10791044
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-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 91312639
N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide
CID 91076458
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide
CID 54207192
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
(2S)-2-amino-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 69308262
(2S,3S)-2-amino-3-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)pentanamide
CID 61179360
(2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide
CID 69313114
(3S)-1-pyridin-2-ylsulfonylpiperidin-3-amine
CID 86331837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide (CID 69310541) is (2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide is CCC(C)[C@H](N)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1O.
What is the InChIKey of (2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide?
The InChIKey is VCHMKTQVOJUNCV-OXCCAUKLSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-3-12(2)16(18)17(23)20-13-7-6-10-21(11-14(13)22)26(24,25)15-8-4-5-9-19-15/h4-5,8-9,12-14,16,22H,3,6-7,10-11,18H2,1-2H3,(H,20,23)/t12?,13?,14?,16-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide?
(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide has a molecular weight of 384.50 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide is sourced from PubChem (CID 69310541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).