2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid

C32H38N4O5 — CID 58584397

IUPAC2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid
SMILESCC1(C(=O)CN2C(=O)N(CC(=O)Nc3cccc(CC(=O)O)c3)N=C(C3CCCCC3)c3ccccc32)CCCC1
InChIInChI=1S/C32H38N4O5/c1-32(16-7-8-17-32)27(37)20-35-26-15-6-5-14-25(26)30(23-11-3-2-4-12-23)34-36(31(35)41)21-28(38)33-24-13-9-10-22(18-24)19-29(39)40/h5-6,9-10,13-15,18,23H,2-4,7-8,11-12,16-17,19-21H2,1H3,(H,33,38)(H,39,40)
InChIKeyRIBYCBRTQRPCKD-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.63
Rot. Bonds9

About 2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid

2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid (PubChem CID 58584397) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid
PubChem CID58584397
Molecular FormulaC32H38N4O5
Molecular Weight558.68 g/mol
Exact Mass558.28
IUPAC Name2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid
SMILESCC1(C(=O)CN2C(=O)N(CC(=O)Nc3cccc(CC(=O)O)c3)N=C(C3CCCCC3)c3ccccc32)CCCC1
InChIInChI=1S/C32H38N4O5/c1-32(16-7-8-17-32)27(37)20-35-26-15-6-5-14-25(26)30(23-11-3-2-4-12-23)34-36(31(35)41)21-28(38)33-24-13-9-10-22(18-24)19-29(39)40/h5-6,9-10,13-15,18,23H,2-4,7-8,11-12,16-17,19-21H2,1H3,(H,33,38)(H,39,40)
InChIKeyRIBYCBRTQRPCKD-UHFFFAOYSA-N
XLogP5.63
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic 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

methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate
CID 16732446
3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
CID 16732916
3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
CID 58584392
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide
CID 11584903
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide
CID 90956048
3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid
CID 150821992
tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate
CID 16732304
1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine
CID 78036207
ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate
CID 11618776
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 16733180
tert-butyl N-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate
CID 69441157
N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide
CID 69405167

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid (CID 58584397) is 2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid is CC1(C(=O)CN2C(=O)N(CC(=O)Nc3cccc(CC(=O)O)c3)N=C(C3CCCCC3)c3ccccc32)CCCC1.
What is the InChIKey of 2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid?
The InChIKey is RIBYCBRTQRPCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-32(16-7-8-17-32)27(37)20-35-26-15-6-5-14-25(26)30(23-11-3-2-4-12-23)34-36(31(35)41)21-28(38)33-24-13-9-10-22(18-24)19-29(39)40/h5-6,9-10,13-15,18,23H,2-4,7-8,11-12,16-17,19-21H2,1H3,(H,33,38)(H,39,40).
What are the key properties of 2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid?
2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid has a molecular weight of 558.68 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 58584397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).