(2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide

C20H32N4O2 — CID 119870437

IUPAC(2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cccc(NC(=O)CN2CCCCCC2)c1
InChIInChI=1S/C20H32N4O2/c1-15(2)12-18(21)20(26)23-17-9-7-8-16(13-17)22-19(25)14-24-10-5-3-4-6-11-24/h7-9,13,15,18H,3-6,10-12,14,21H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyVVJROHHSZBTSSN-SFHVURJKSA-N
MW360.50 g/mol
LogP2.81
Rot. Bonds7

About (2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide

(2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide (PubChem CID 119870437) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide
PubChem CID119870437
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name(2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cccc(NC(=O)CN2CCCCCC2)c1
InChIInChI=1S/C20H32N4O2/c1-15(2)12-18(21)20(26)23-17-9-7-8-16(13-17)22-19(25)14-24-10-5-3-4-6-11-24/h7-9,13,15,18H,3-6,10-12,14,21H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyVVJROHHSZBTSSN-SFHVURJKSA-N
XLogP2.81
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methyl-N-[4-methyl-3-[(2-piperidin-1-ylacetyl)amino]phenyl]pentanamide
CID 119865203
3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide
CID 119870425
(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
CID 119892187
(2S)-2-amino-4-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 61179793
N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814595
N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]cyclohexanecarboxamide;hydrochloride
CID 119814666
(2R)-2-amino-N-[3-(3-piperidin-1-ylpropanoylamino)phenyl]propanamide
CID 119883310
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
2-(azepan-1-yl)-N-(3-propan-2-yloxyphenyl)acetamide
CID 54814466
3-[[2-(azepan-1-yl)acetyl]amino]benzamide
CID 54814769
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
CID 54814594
(2S)-2-amino-N-(3-aminophenyl)-4-methylpentanamide
CID 110482503

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide (CID 119870437) is (2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)Nc1cccc(NC(=O)CN2CCCCCC2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide?
The InChIKey is VVJROHHSZBTSSN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-15(2)12-18(21)20(26)23-17-9-7-8-16(13-17)22-19(25)14-24-10-5-3-4-6-11-24/h7-9,13,15,18H,3-6,10-12,14,21H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide?
(2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide has a molecular weight of 360.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide is sourced from PubChem (CID 119870437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).