3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid

C30H39N5O5 — CID 150821992

IUPAC3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid
SMILESCNc1cc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(O)C(C)(C)C)C2=O)cc(C(=O)O)c1
InChIInChI=1S/C30H39N5O5/c1-30(2,3)25(36)17-34-24-13-9-8-12-23(24)27(19-10-6-5-7-11-19)33-35(29(34)40)18-26(37)32-22-15-20(28(38)39)14-21(16-22)31-4/h8-9,12-16,19,25,31,36H,5-7,10-11,17-18H2,1-4H3,(H,32,37)(H,38,39)
InChIKeyKKCZMPXAIYWGNG-UHFFFAOYSA-N
MW549.67 g/mol
LogP5.00
Rot. Bonds8

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

3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid (PubChem CID 150821992) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid
PubChem CID150821992
Molecular FormulaC30H39N5O5
Molecular Weight549.67 g/mol
Exact Mass549.30
IUPAC Name3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid
SMILESCNc1cc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(O)C(C)(C)C)C2=O)cc(C(=O)O)c1
InChIInChI=1S/C30H39N5O5/c1-30(2,3)25(36)17-34-24-13-9-8-12-23(24)27(19-10-6-5-7-11-19)33-35(29(34)40)18-26(37)32-22-15-20(28(38)39)14-21(16-22)31-4/h8-9,12-16,19,25,31,36H,5-7,10-11,17-18H2,1-4H3,(H,32,37)(H,38,39)
InChIKeyKKCZMPXAIYWGNG-UHFFFAOYSA-N
XLogP5.00
TPSA134.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid?
The IUPAC name of 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) is 3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid.
What is the SMILES notation for 3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid?
The canonical SMILES for 3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid is CNc1cc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(O)C(C)(C)C)C2=O)cc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid?
The InChIKey is KKCZMPXAIYWGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-30(2,3)25(36)17-34-24-13-9-8-12-23(24)27(19-10-6-5-7-11-19)33-35(29(34)40)18-26(37)32-22-15-20(28(38)39)14-21(16-22)31-4/h8-9,12-16,19,25,31,36H,5-7,10-11,17-18H2,1-4H3,(H,32,37)(H,38,39).
What are the key properties of 3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid?
3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid has a molecular weight of 549.67 g/mol, XLogP of 5.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid is sourced from PubChem (CID 150821992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).