3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

C29H36N4O5 — CID 22709424

IUPAC3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESCC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21
InChIInChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)
InChIKeyVIJCCFFEBCOOIE-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.68
Rot. Bonds6

About 3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 22709424) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
PubChem CID22709424
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESCC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21
InChIInChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)
InChIKeyVIJCCFFEBCOOIE-UHFFFAOYSA-N
XLogP4.68
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

GI-181771X
CID 51353551
Z-360
CID 9872609
3-[[1-(1-Adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 10698427
3-{2-[5-Cyclohexyl-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-1,2-dihydro-3H-1,3,4-benzotriazepin-3-yl]-acetylamino}-benzoic Acid
CID 11527738
S-0509
CID 9893240
3-[3-(1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzoic acid
CID 9823890
3-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 9960432
Ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
CID 10651325
3-{3-[1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-ureido}-benzoic acid
CID 10768071
3-{2-[2,4-Dioxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)-5-phenyl-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl]-acetylamino}-benzoic acid
CID 44451523
3-[3-[[2-[5-Cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]propanoic acid
CID 44451622
calcium bis((R)-(-)-3-(3-(5-cyclohexyl-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo(b)(1,4)diazepin-3-yl)ureido)benzoate)
CID 10170574

Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid (CID 22709424) is 3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid is CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.
What is the InChIKey of 3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The InChIKey is VIJCCFFEBCOOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38).
What are the key properties of 3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 520.63 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 22709424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).