(2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide

C19H31N3O2 — CID 69145893

IUPAC(2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NC1CCCN(Cc2ccccc2)CC1O
InChIInChI=1S/C19H31N3O2/c1-14(2)11-16(20)19(24)21-17-9-6-10-22(13-18(17)23)12-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,23H,6,9-13,20H2,1-2H3,(H,21,24)/t16-,17?,18?/m0/s1
InChIKeyRIQUIYQTTZIVIZ-AOCRQIFASA-N
MW333.48 g/mol
LogP1.50
Rot. Bonds6

About (2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide

(2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide (PubChem CID 69145893) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide
PubChem CID69145893
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NC1CCCN(Cc2ccccc2)CC1O
InChIInChI=1S/C19H31N3O2/c1-14(2)11-16(20)19(24)21-17-9-6-10-22(13-18(17)23)12-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,23H,6,9-13,20H2,1-2H3,(H,21,24)/t16-,17?,18?/m0/s1
InChIKeyRIQUIYQTTZIVIZ-AOCRQIFASA-N
XLogP1.50
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 54098482
benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate
CID 159298637
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-4-methylpentanamide;dihydrochloride
CID 119864228
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
3-amino-N-(1-benzylpiperidin-3-yl)butanamide;dihydrochloride
CID 119856024
(2S)-2-amino-N-(2-hydroxycycloheptyl)-4-phenylbutanamide
CID 104984765
2-amino-N-(1-benzylpyrrolidin-3-yl)-3-phenylpropanamide;dihydrochloride
CID 119831669
(2R)-2-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-3-phenylpropanamide
CID 107221661
(3R)-1-benzyl-N-propan-2-ylpiperidine-3-carboxamide
CID 93490052
1-(1-benzylpiperidin-3-yl)-2-methylpropan-1-one
CID 82384810
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide (CID 69145893) is (2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NC1CCCN(Cc2ccccc2)CC1O.
What is the InChIKey of (2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide?
The InChIKey is RIQUIYQTTZIVIZ-AOCRQIFASA-N. The full InChI is InChI=1S/C19H31N3O2/c1-14(2)11-16(20)19(24)21-17-9-6-10-22(13-18(17)23)12-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,23H,6,9-13,20H2,1-2H3,(H,21,24)/t16-,17?,18?/m0/s1.
What are the key properties of (2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide?
(2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide has a molecular weight of 333.48 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide is sourced from PubChem (CID 69145893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).