3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

C34H34N4O5 — CID 10698427

IUPAC3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C34H34N4O5/c39-30-29(36-33(43)35-25-8-6-7-24(16-25)32(41)42)31(40)38(26-9-2-1-3-10-26)28-12-5-4-11-27(28)37(30)20-34-17-21-13-22(18-34)15-23(14-21)19-34/h1-12,16,21-23,29H,13-15,17-20H2,(H,41,42)(H2,35,36,43)
InChIKeyGUMMIGCURXZIEJ-UHFFFAOYSA-N
MW578.67 g/mol
LogP5.80
Rot. Bonds6

About 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 10698427) has the molecular formula C34H34N4O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
PubChem CID10698427
Molecular FormulaC34H34N4O5
Molecular Weight578.67 g/mol
Exact Mass578.25
IUPAC Name3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C34H34N4O5/c39-30-29(36-33(43)35-25-8-6-7-24(16-25)32(41)42)31(40)38(26-9-2-1-3-10-26)28-12-5-4-11-27(28)37(30)20-34-17-21-13-22(18-34)15-23(14-21)19-34/h1-12,16,21-23,29H,13-15,17-20H2,(H,41,42)(H2,35,36,43)
InChIKeyGUMMIGCURXZIEJ-UHFFFAOYSA-N
XLogP5.80
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-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
2-Morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
CID 10604664
1-[1-(1-Adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(hydroxymethyl)phenyl]urea
CID 44346225
1-[1-(1-Adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-formylphenyl)urea
CID 44346296
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-{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
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
4-[[2-[2,4-Dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]-propan-2-ylamino]benzoic acid
CID 10722372
3-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 10771043
2-{3-[3-(3-Benzoyl-phenyl)-ureido]-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl}-N-isopropyl-N-phenyl-acetamide
CID 44336583

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid (CID 10698427) is 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O.
What is the InChIKey of 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The InChIKey is GUMMIGCURXZIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O5/c39-30-29(36-33(43)35-25-8-6-7-24(16-25)32(41)42)31(40)38(26-9-2-1-3-10-26)28-12-5-4-11-27(28)37(30)20-34-17-21-13-22(18-34)15-23(14-21)19-34/h1-12,16,21-23,29H,13-15,17-20H2,(H,41,42)(H2,35,36,43).
What are the key properties of 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 578.67 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 10698427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).