(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide

C31H35N3O4 — CID 100597621

About (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide (PubChem CID 100597621) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
• PubChem CID: 100597621
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
• SMILES: CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C31H35N3O4/c1-3-26(30(36)32-23-11-5-4-6-12-23)33(19-21-15-17-24(38-2)18-16-21)28(35)20-34-27-14-8-10-22-9-7-13-25(29(22)27)31(34)37/h7-10,13-18,23,26H,3-6,11-12,19-20H2,1-2H3,(H,32,36)/t26-/m1/s1
• InChIKey: OQJZKWVODPBYAS-AREMUKBSSA-N
• XLogP: 5.06
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide (CID 100597621) is (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?

The InChIKey is OQJZKWVODPBYAS-AREMUKBSSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-3-26(30(36)32-23-11-5-4-6-12-23)33(19-21-15-17-24(38-2)18-16-21)28(35)20-34-27-14-8-10-22-9-7-13-25(29(22)27)31(34)37/h7-10,13-18,23,26H,3-6,11-12,19-20H2,1-2H3,(H,32,36)/t26-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?

(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide has a molecular weight of 513.64 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide is sourced from PubChem (CID 100597621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).