methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate

C32H38N4O5 — CID 16732446

IUPACmethyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3(C)CCCC3)C2=O)c1
InChIInChI=1S/C32H38N4O5/c1-32(17-8-9-18-32)27(37)20-35-26-16-7-6-15-25(26)29(22-11-4-3-5-12-22)34-36(31(35)40)21-28(38)33-24-14-10-13-23(19-24)30(39)41-2/h6-7,10,13-16,19,22H,3-5,8-9,11-12,17-18,20-21H2,1-2H3,(H,33,38)
InChIKeyZULJKUBKGUJYAW-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.79
Rot. Bonds8

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

methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate (PubChem CID 16732446) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate
PubChem CID16732446
Molecular FormulaC32H38N4O5
Molecular Weight558.68 g/mol
Exact Mass558.28
IUPAC Namemethyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3(C)CCCC3)C2=O)c1
InChIInChI=1S/C32H38N4O5/c1-32(17-8-9-18-32)27(37)20-35-26-16-7-6-15-25(26)29(22-11-4-3-5-12-22)34-36(31(35)40)21-28(38)33-24-14-10-13-23(19-24)30(39)41-2/h6-7,10,13-16,19,22H,3-5,8-9,11-12,17-18,20-21H2,1-2H3,(H,33,38)
InChIKeyZULJKUBKGUJYAW-UHFFFAOYSA-N
XLogP5.79
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate (CID 16732446) is methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3(C)CCCC3)C2=O)c1.
What is the InChIKey of methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate?
The InChIKey is ZULJKUBKGUJYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-32(17-8-9-18-32)27(37)20-35-26-16-7-6-15-25(26)29(22-11-4-3-5-12-22)34-36(31(35)40)21-28(38)33-24-14-10-13-23(19-24)30(39)41-2/h6-7,10,13-16,19,22H,3-5,8-9,11-12,17-18,20-21H2,1-2H3,(H,33,38).
What are the key properties of methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate?
methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate has a molecular weight of 558.68 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16732446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).