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

C30H30N4O5 — CID 67082340

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

3-[[(3R)-1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 67082340) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-[[(3R)-1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(3R)-1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
• PubChem CID: 67082340
• Molecular Formula: C30H30N4O5
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.22
• IUPAC Name: 3-[[(3R)-1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
• SMILES: CCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C30H30N4O5/c1-4-30(2,3)24(35)18-34-23-16-9-8-15-22(23)25(19-11-6-5-7-12-19)32-26(27(34)36)33-29(39)31-21-14-10-13-20(17-21)28(37)38/h5-17,26H,4,18H2,1-3H3,(H,37,38)(H2,31,33,39)/t26-/m0/s1
• InChIKey: DARHABFSCSRGOG-SANMLTNESA-N
• XLogP: 4.72
• TPSA: 128.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.72
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-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?

The IUPAC name of 3-[[(3R)-1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid (CID 67082340) is 3-[[(3R)-1-(3,3-dimethyl-2-oxopentyl)-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-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?

The canonical SMILES for 3-[[(3R)-1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid is CCC(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-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?

The InChIKey is DARHABFSCSRGOG-SANMLTNESA-N. The full InChI is InChI=1S/C30H30N4O5/c1-4-30(2,3)24(35)18-34-23-16-9-8-15-22(23)25(19-11-6-5-7-12-19)32-26(27(34)36)33-29(39)31-21-14-10-13-20(17-21)28(37)38/h5-17,26H,4,18H2,1-3H3,(H,37,38)(H2,31,33,39)/t26-/m0/s1.

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

3-[[(3R)-1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 526.59 g/mol, XLogP of 4.72, 8 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-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 67082340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).