(2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide

C21H35N3O3 — CID 57015964

IUPAC(2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide
SMILESCCCCC(C(=O)c1c(CNC(=O)[C@@H](N)[C@@H](C)CC)[nH]ccc1=O)C(C)C
InChIInChI=1S/C21H35N3O3/c1-6-8-9-15(13(3)4)20(26)18-16(23-11-10-17(18)25)12-24-21(27)19(22)14(5)7-2/h10-11,13-15,19H,6-9,12,22H2,1-5H3,(H,23,25)(H,24,27)/t14-,15?,19-/m0/s1
InChIKeyPRQLFRMIIWILKM-OCGXIWQUSA-N
MW377.53 g/mol
LogP3.01
Rot. Bonds11

About (2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide

(2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide (PubChem CID 57015964) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide
PubChem CID57015964
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name(2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide
SMILESCCCCC(C(=O)c1c(CNC(=O)[C@@H](N)[C@@H](C)CC)[nH]ccc1=O)C(C)C
InChIInChI=1S/C21H35N3O3/c1-6-8-9-15(13(3)4)20(26)18-16(23-11-10-17(18)25)12-24-21(27)19(22)14(5)7-2/h10-11,13-15,19H,6-9,12,22H2,1-5H3,(H,23,25)(H,24,27)/t14-,15?,19-/m0/s1
InChIKeyPRQLFRMIIWILKM-OCGXIWQUSA-N
XLogP3.01
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide with MolForge

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Related Compounds

(2S)-2-amino-3-methyl-N-pentylpentanamide
CID 22690936
(2S)-2-amino-3-methyl-N-octadecylpentanamide
CID 58604652
(2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide
CID 103832951
2-amino-N-[(4-chlorophenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119669753
(2S,3S)-2-amino-3-methyl-N-(thiophen-2-ylmethyl)pentanamide
CID 42307464
2-amino-N-[(2,4-difluorophenyl)methyl]-3-methylpentanamide
CID 55053137
(2S)-2-amino-N-ethyl-3-methylpentanamide
CID 61172974
2-amino-3-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368637
2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride
CID 119708450
2-amino-3-methyl-N-[(4-propoxyphenyl)methyl]pentanamide;hydrochloride
CID 119714373
2-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]-3-methylpentanamide
CID 119817621
2-amino-3-methyl-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119747912

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide?
The IUPAC name of (2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide (CID 57015964) is (2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide is CCCCC(C(=O)c1c(CNC(=O)[C@@H](N)[C@@H](C)CC)[nH]ccc1=O)C(C)C.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide?
The InChIKey is PRQLFRMIIWILKM-OCGXIWQUSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-6-8-9-15(13(3)4)20(26)18-16(23-11-10-17(18)25)12-24-21(27)19(22)14(5)7-2/h10-11,13-15,19H,6-9,12,22H2,1-5H3,(H,23,25)(H,24,27)/t14-,15?,19-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide?
(2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide has a molecular weight of 377.53 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methyl-N-[[4-oxo-3-(2-propan-2-ylhexanoyl)-1H-pyridin-2-yl]methyl]pentanamide is sourced from PubChem (CID 57015964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).