(2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide

C18H28N4O4S — CID 69000638

IUPAC(2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
SMILESCC(C)C[C@H](N)C(=O)NC1C(=O)CN(S(=O)(=O)c2ccccn2)CCC1C
InChIInChI=1S/C18H28N4O4S/c1-12(2)10-14(19)18(24)21-17-13(3)7-9-22(11-15(17)23)27(25,26)16-6-4-5-8-20-16/h4-6,8,12-14,17H,7,9-11,19H2,1-3H3,(H,21,24)/t13?,14-,17?/m0/s1
InChIKeyPNMBYKZJLBBZMD-UUCFBXCCSA-N
MW396.51 g/mol
LogP0.54
Rot. Bonds6

About (2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide

(2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide (PubChem CID 69000638) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
PubChem CID69000638
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name(2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
SMILESCC(C)C[C@H](N)C(=O)NC1C(=O)CN(S(=O)(=O)c2ccccn2)CCC1C
InChIInChI=1S/C18H28N4O4S/c1-12(2)10-14(19)18(24)21-17-13(3)7-9-22(11-15(17)23)27(25,26)16-6-4-5-8-20-16/h4-6,8,12-14,17H,7,9-11,19H2,1-3H3,(H,21,24)/t13?,14-,17?/m0/s1
InChIKeyPNMBYKZJLBBZMD-UUCFBXCCSA-N
XLogP0.54
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide (CID 69000638) is (2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide is CC(C)C[C@H](N)C(=O)NC1C(=O)CN(S(=O)(=O)c2ccccn2)CCC1C.
What is the InChIKey of (2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?
The InChIKey is PNMBYKZJLBBZMD-UUCFBXCCSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-12(2)10-14(19)18(24)21-17-13(3)7-9-22(11-15(17)23)27(25,26)16-6-4-5-8-20-16/h4-6,8,12-14,17H,7,9-11,19H2,1-3H3,(H,21,24)/t13?,14-,17?/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?
(2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide has a molecular weight of 396.51 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-(5-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide is sourced from PubChem (CID 69000638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).