2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

C34H39N5O5 — CID 11758246

About 2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (PubChem CID 11758246) has the molecular formula C34H39N5O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is 2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
• PubChem CID: 11758246
• Molecular Formula: C34H39N5O5
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.30
• IUPAC Name: 2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
• SMILES: COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)[N+]([O-])=C(C3CCCCC3)c3ccccc32)C(C)C)cc1
• InChI: InChI=1S/C34H39N5O5/c1-23(2)38(26-18-20-27(44-3)21-19-26)30(40)22-37-29-17-11-10-16-28(29)31(24-12-6-4-7-13-24)39(43)32(33(37)41)36-34(42)35-25-14-8-5-9-15-25/h5,8-11,14-21,23-24,32H,4,6-7,12-13,22H2,1-3H3,(H2,35,36,42)
• InChIKey: JLGUEGFMAWTKFX-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 117.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?

The IUPAC name of 2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (CID 11758246) is 2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?

The canonical SMILES for 2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)[N+]([O-])=C(C3CCCCC3)c3ccccc32)C(C)C)cc1.

What is the InChIKey of 2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?

The InChIKey is JLGUEGFMAWTKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5/c1-23(2)38(26-18-20-27(44-3)21-19-26)30(40)22-37-29-17-11-10-16-28(29)31(24-12-6-4-7-13-24)39(43)32(33(37)41)36-34(42)35-25-14-8-5-9-15-25/h5,8-11,14-21,23-24,32H,4,6-7,12-13,22H2,1-3H3,(H2,35,36,42).

What are the key properties of 2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?

2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide has a molecular weight of 597.72 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclohexyl-4-oxido-2-oxo-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-4-ium-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 11758246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).