(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid

C18H25N3O4 — CID 170506955

IUPAC(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid
SMILESCN(C)[C@@H]1CC[C@H](C(=O)O)CN(C(=O)CNC(=O)c2ccccc2)C1
InChIInChI=1S/C18H25N3O4/c1-20(2)15-9-8-14(18(24)25)11-21(12-15)16(22)10-19-17(23)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,19,23)(H,24,25)/t14-,15+/m0/s1
InChIKeyQZSUGPCQYOJOKN-LSDHHAIUSA-N
MW347.42 g/mol
LogP0.67
Rot. Bonds5

About (3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid

(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid (PubChem CID 170506955) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid
PubChem CID170506955
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid
SMILESCN(C)[C@@H]1CC[C@H](C(=O)O)CN(C(=O)CNC(=O)c2ccccc2)C1
InChIInChI=1S/C18H25N3O4/c1-20(2)15-9-8-14(18(24)25)11-21(12-15)16(22)10-19-17(23)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,19,23)(H,24,25)/t14-,15+/m0/s1
InChIKeyQZSUGPCQYOJOKN-LSDHHAIUSA-N
XLogP0.67
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid
CID 171709955
(3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid
CID 170502354
1-[2-[(4-tert-butylbenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120533814
methyl 1-(2-benzamidoacetyl)pyrrolidine-3-carboxylate
CID 84579845
N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 110801022
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]benzamide
CID 145139086
1-[2-[(3-chlorobenzoyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117429
N-[2-(4-benzamidopiperidin-1-yl)-2-oxoethyl]benzamide
CID 34423890
N-[2-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 110743431
N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxoethyl]benzamide
CID 166176480
N-[2-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-oxoethyl]benzamide
CID 94782920
1-[2-[(3-methoxybenzoyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117490

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid?
The IUPAC name of (3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid (CID 170506955) is (3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid?
The canonical SMILES for (3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid is CN(C)[C@@H]1CC[C@H](C(=O)O)CN(C(=O)CNC(=O)c2ccccc2)C1.
What is the InChIKey of (3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid?
The InChIKey is QZSUGPCQYOJOKN-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-20(2)15-9-8-14(18(24)25)11-21(12-15)16(22)10-19-17(23)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,19,23)(H,24,25)/t14-,15+/m0/s1.
What are the key properties of (3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid?
(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid is sourced from PubChem (CID 170506955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).