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

C20H29N3O6 — CID 171709955

IUPACacetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid
SMILESCC(=O)O.CN(C)[C@@H]1CC[C@H](C(=O)O)CN(C(=O)CNC(=O)c2ccccc2)C1
InChIInChI=1S/C18H25N3O4.C2H4O2/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;1-2(3)4/h3-7,14-15H,8-12H2,1-2H3,(H,19,23)(H,24,25);1H3,(H,3,4)/t14-,15+;/m0./s1
InChIKeyRJXBNZBOLURPCV-LDXVYITESA-N
MW407.47 g/mol
LogP0.76
Rot. Bonds5

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

acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid (PubChem CID 171709955) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid
PubChem CID171709955
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Nameacetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid
SMILESCC(=O)O.CN(C)[C@@H]1CC[C@H](C(=O)O)CN(C(=O)CNC(=O)c2ccccc2)C1
InChIInChI=1S/C18H25N3O4.C2H4O2/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;1-2(3)4/h3-7,14-15H,8-12H2,1-2H3,(H,19,23)(H,24,25);1H3,(H,3,4)/t14-,15+;/m0./s1
InChIKeyRJXBNZBOLURPCV-LDXVYITESA-N
XLogP0.76
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid
CID 170506955
(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 acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid?
The IUPAC name of acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid (CID 171709955) is acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid.
What is the SMILES notation for acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid?
The canonical SMILES for acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid is CC(=O)O.CN(C)[C@@H]1CC[C@H](C(=O)O)CN(C(=O)CNC(=O)c2ccccc2)C1.
What is the InChIKey of acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid?
The InChIKey is RJXBNZBOLURPCV-LDXVYITESA-N. The full InChI is InChI=1S/C18H25N3O4.C2H4O2/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;1-2(3)4/h3-7,14-15H,8-12H2,1-2H3,(H,19,23)(H,24,25);1H3,(H,3,4)/t14-,15+;/m0./s1.
What are the key properties of acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid?
acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid is sourced from PubChem (CID 171709955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).