3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid

C31H38N4O5 — CID 11376236

IUPAC3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1NC(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCCC2)C1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C31H38N4O5/c36-27(21-10-3-1-4-11-21)19-34-26-17-8-7-16-25(26)29(22-12-5-2-6-13-22)33-35(31(34)40)20-28(37)32-24-15-9-14-23(18-24)30(38)39/h7-9,14-18,21-22,29,33H,1-6,10-13,19-20H2,(H,32,37)(H,38,39)
InChIKeyRJWBMPPRQMGGKT-UHFFFAOYSA-N
MW546.67 g/mol
LogP5.54
Rot. Bonds8

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

3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid (PubChem CID 11376236) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is 3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
PubChem CID11376236
Molecular FormulaC31H38N4O5
Molecular Weight546.67 g/mol
Exact Mass546.28
IUPAC Name3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1NC(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCCC2)C1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C31H38N4O5/c36-27(21-10-3-1-4-11-21)19-34-26-17-8-7-16-25(26)29(22-12-5-2-6-13-22)33-35(31(34)40)20-28(37)32-24-15-9-14-23(18-24)30(38)39/h7-9,14-18,21-22,29,33H,1-6,10-13,19-20H2,(H,32,37)(H,38,39)
InChIKeyRJWBMPPRQMGGKT-UHFFFAOYSA-N
XLogP5.54
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

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CID 16732916
3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
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CID 115909872
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CID 69442501
3-[[2-(azepan-1-yl)acetyl]amino]benzamide
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CID 53215946
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N-(3-carbamothioylphenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 24709451
N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 28543386
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid (CID 11376236) is 3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid is O=C(CN1NC(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCCC2)C1=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is RJWBMPPRQMGGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c36-27(21-10-3-1-4-11-21)19-34-26-17-8-7-16-25(26)29(22-12-5-2-6-13-22)33-35(31(34)40)20-28(37)32-24-15-9-14-23(18-24)30(38)39/h7-9,14-18,21-22,29,33H,1-6,10-13,19-20H2,(H,32,37)(H,38,39).
What are the key properties of 3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid?
3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 546.67 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-4,5-dihydro-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 11376236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).