4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide

C34H39Cl2N5O4 — CID 118384166

About 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide

4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide (PubChem CID 118384166) has the molecular formula C34H39Cl2N5O4 and a molecular weight of 652.62 g/mol. Its IUPAC name is 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide.

Molecular Properties

• Compound Name: 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide
• PubChem CID: 118384166
• Molecular Formula: C34H39Cl2N5O4
• Molecular Weight: 652.62 g/mol
• Exact Mass: 651.24
• IUPAC Name: 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide
• SMILES: CC(C)c1cc(C(=O)C2NCc3cc(NC(=O)CCCc4nc5cc(N(CCCl)CCCl)ccc5n4C)ccc32)c(O)cc1O
• InChI: InChI=1S/C34H39Cl2N5O4/c1-20(2)25-17-26(30(43)18-29(25)42)34(45)33-24-9-7-22(15-21(24)19-37-33)38-32(44)6-4-5-31-39-27-16-23(8-10-28(27)40(31)3)41(13-11-35)14-12-36/h7-10,15-18,20,33,37,42-43H,4-6,11-14,19H2,1-3H3,(H,38,44)
• InChIKey: MISGUXRMSBXZAW-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 119.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.62
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide?

The IUPAC name of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide (CID 118384166) is 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide.

What is the SMILES notation for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide?

The canonical SMILES for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide is CC(C)c1cc(C(=O)C2NCc3cc(NC(=O)CCCc4nc5cc(N(CCCl)CCCl)ccc5n4C)ccc32)c(O)cc1O.

What is the InChIKey of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide?

The InChIKey is MISGUXRMSBXZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N5O4/c1-20(2)25-17-26(30(43)18-29(25)42)34(45)33-24-9-7-22(15-21(24)19-37-33)38-32(44)6-4-5-31-39-27-16-23(8-10-28(27)40(31)3)41(13-11-35)14-12-36/h7-10,15-18,20,33,37,42-43H,4-6,11-14,19H2,1-3H3,(H,38,44).

What are the key properties of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide?

4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide has a molecular weight of 652.62 g/mol, XLogP of 6.38, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide is sourced from PubChem (CID 118384166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).