4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide

C29H36ClN5O2 — CID 90045454

About 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide

4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide (PubChem CID 90045454) has the molecular formula C29H36ClN5O2 and a molecular weight of 522.09 g/mol. Its IUPAC name is 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide
• PubChem CID: 90045454
• Molecular Formula: C29H36ClN5O2
• Molecular Weight: 522.09 g/mol
• Exact Mass: 521.26
• IUPAC Name: 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide
• SMILES: C=CC(=O)N1CCC[C@H]1Cn1c(NC(=O)c2ccc(Cl)cc2)nc2cc(CN[C@@H](C)C(C)(C)C)ccc21
• InChI: InChI=1S/C29H36ClN5O2/c1-6-26(36)34-15-7-8-23(34)18-35-25-14-9-20(17-31-19(2)29(3,4)5)16-24(25)32-28(35)33-27(37)21-10-12-22(30)13-11-21/h6,9-14,16,19,23,31H,1,7-8,15,17-18H2,2-5H3,(H,32,33,37)/t19-,23-/m0/s1
• InChIKey: BEDWKJCGDZYRIO-CVDCTZTESA-N
• XLogP: 5.64
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.09
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide (CID 90045454) is 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide is C=CC(=O)N1CCC[C@H]1Cn1c(NC(=O)c2ccc(Cl)cc2)nc2cc(CN[C@@H](C)C(C)(C)C)ccc21.

What is the InChIKey of 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide?

The InChIKey is BEDWKJCGDZYRIO-CVDCTZTESA-N. The full InChI is InChI=1S/C29H36ClN5O2/c1-6-26(36)34-15-7-8-23(34)18-35-25-14-9-20(17-31-19(2)29(3,4)5)16-24(25)32-28(35)33-27(37)21-10-12-22(30)13-11-21/h6,9-14,16,19,23,31H,1,7-8,15,17-18H2,2-5H3,(H,32,33,37)/t19-,23-/m0/s1.

What are the key properties of 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide?

4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide has a molecular weight of 522.09 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 90045454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).