3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid

C29H28N4O5 — CID 67082321

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

3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 67082321) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
• PubChem CID: 67082321
• Molecular Formula: C29H28N4O5
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.21
• IUPAC Name: 3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
• SMILES: CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C29H28N4O5/c1-29(2,3)23(34)17-33-22-15-8-7-14-21(22)24(18-10-5-4-6-11-18)31-25(26(33)35)32-28(38)30-20-13-9-12-19(16-20)27(36)37/h4-16,25H,17H2,1-3H3,(H,36,37)(H2,30,32,38)/t25-/m0/s1
• InChIKey: WFNOPNJYCVFERE-VWLOTQADSA-N
• XLogP: 4.33
• TPSA: 128.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?

The IUPAC name of 3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid (CID 67082321) is 3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

What is the SMILES notation for 3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?

The canonical SMILES for 3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid is CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?

The InChIKey is WFNOPNJYCVFERE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-29(2,3)23(34)17-33-22-15-8-7-14-21(22)24(18-10-5-4-6-11-18)31-25(26(33)35)32-28(38)30-20-13-9-12-19(16-20)27(36)37/h4-16,25H,17H2,1-3H3,(H,36,37)(H2,30,32,38)/t25-/m0/s1.

What are the key properties of 3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?

3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 512.57 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 67082321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).