(2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid

C23H31N3O5 — CID 146590063

IUPAC(2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid
SMILESCC(CC(/C=C/C=O)NC(=O)[C@@H]1CN(C(=O)O)CCCO1)CN1CCc2ccccc21
InChIInChI=1S/C23H31N3O5/c1-17(15-25-11-9-18-6-2-3-8-20(18)25)14-19(7-4-12-27)24-22(28)21-16-26(23(29)30)10-5-13-31-21/h2-4,6-8,12,17,19,21H,5,9-11,13-16H2,1H3,(H,24,28)(H,29,30)/b7-4+/t17?,19?,21-/m0/s1
InChIKeyWDJKEDPCRUTVDK-CSNBVTGPSA-N
MW429.52 g/mol
LogP2.08
Rot. Bonds8

About (2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid

(2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 146590063) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid
PubChem CID146590063
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name(2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid
SMILESCC(CC(/C=C/C=O)NC(=O)[C@@H]1CN(C(=O)O)CCCO1)CN1CCc2ccccc21
InChIInChI=1S/C23H31N3O5/c1-17(15-25-11-9-18-6-2-3-8-20(18)25)14-19(7-4-12-27)24-22(28)21-16-26(23(29)30)10-5-13-31-21/h2-4,6-8,12,17,19,21H,5,9-11,13-16H2,1H3,(H,24,28)(H,29,30)/b7-4+/t17?,19?,21-/m0/s1
InChIKeyWDJKEDPCRUTVDK-CSNBVTGPSA-N
XLogP2.08
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-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

(2S)-4-[2-(2,3-dihydroindol-1-yl)acetyl]morpholine-2-carboxamide
CID 94369976
(2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid
CID 118255575
2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]propanoic acid
CID 82041853
tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate
CID 152904226
3-(2,3-dihydroindol-1-yl)-2-methylpropan-1-amine
CID 43174926
1-(2,3-dihydroindol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43165785
(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid
CID 67772748
1-(2,4-dimethylpentyl)-2,3-dihydroindole-5-carboxylic acid
CID 114200376
N-[1-(3-methylpiperidin-1-yl)propan-2-yl]-2,3-dihydroindole-1-carboxamide
CID 60576930
1-cyclopropyl-2-(2,3-dihydroindol-1-yl)ethanone
CID 63912554
3-(3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylic acid
CID 67493051
(2S)-2-[(4-benzylmorpholine-2-carbonyl)amino]hexanoic acid
CID 120615247

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid (CID 146590063) is (2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid is CC(CC(/C=C/C=O)NC(=O)[C@@H]1CN(C(=O)O)CCCO1)CN1CCc2ccccc21.
What is the InChIKey of (2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid?
The InChIKey is WDJKEDPCRUTVDK-CSNBVTGPSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-17(15-25-11-9-18-6-2-3-8-20(18)25)14-19(7-4-12-27)24-22(28)21-16-26(23(29)30)10-5-13-31-21/h2-4,6-8,12,17,19,21H,5,9-11,13-16H2,1H3,(H,24,28)(H,29,30)/b7-4+/t17?,19?,21-/m0/s1.
What are the key properties of (2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid?
(2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 146590063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).