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

C27H30N4O6 — CID 58584392

IUPAC3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
SMILESCCOC(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C27H30N4O6/c1-2-37-24(33)17-30-22-14-7-6-13-21(22)25(18-9-4-3-5-10-18)29-31(27(30)36)16-23(32)28-20-12-8-11-19(15-20)26(34)35/h6-8,11-15,18H,2-5,9-10,16-17H2,1H3,(H,28,32)(H,34,35)
InChIKeyAIWJPUMFLZCGQT-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.11
Rot. Bonds8

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

3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid (PubChem CID 58584392) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
PubChem CID58584392
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
SMILESCCOC(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C27H30N4O6/c1-2-37-24(33)17-30-22-14-7-6-13-21(22)25(18-9-4-3-5-10-18)29-31(27(30)36)16-23(32)28-20-12-8-11-19(15-20)26(34)35/h6-8,11-15,18H,2-5,9-10,16-17H2,1H3,(H,28,32)(H,34,35)
InChIKeyAIWJPUMFLZCGQT-UHFFFAOYSA-N
XLogP4.11
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid (CID 58584392) is 3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid is CCOC(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21.
What is the InChIKey of 3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is AIWJPUMFLZCGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-2-37-24(33)17-30-22-14-7-6-13-21(22)25(18-9-4-3-5-10-18)29-31(27(30)36)16-23(32)28-20-12-8-11-19(15-20)26(34)35/h6-8,11-15,18H,2-5,9-10,16-17H2,1H3,(H,28,32)(H,34,35).
What are the key properties of 3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid?
3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 506.56 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 58584392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).