N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide

C54H61Cl2N9O3 — CID 176698848

About N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide

N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide (PubChem CID 176698848) has the molecular formula C54H61Cl2N9O3 and a molecular weight of 955.05 g/mol. Its IUPAC name is N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide
• PubChem CID: 176698848
• Molecular Formula: C54H61Cl2N9O3
• Molecular Weight: 955.05 g/mol
• Exact Mass: 953.43
• IUPAC Name: N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide
• SMILES: N/C(CCl)=N/CCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2n1CCC/N=C(\CCl)NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C54H61Cl2N9O3/c55-37-49(57)58-31-12-20-46(62-52(66)43-27-23-41(24-28-43)39-15-4-1-5-16-39)51-61-45-19-8-9-22-48(45)65(51)36-14-33-60-50(38-56)59-32-13-21-47(54(68)64-34-10-3-11-35-64)63-53(67)44-29-25-42(26-30-44)40-17-6-2-7-18-40/h1-2,4-9,15-19,22-30,46-47H,3,10-14,20-21,31-38H2,(H2,57,58)(H,59,60)(H,62,66)(H,63,67)/t46-,47-/m0/s1
• InChIKey: VAIZDQFIESVZFB-MVRBIKRMSA-N
• XLogP: 9.43
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.05
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide?

The IUPAC name of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide (CID 176698848) is N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide.

What is the SMILES notation for N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide?

The canonical SMILES for N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide is N/C(CCl)=N/CCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2n1CCC/N=C(\CCl)NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCCCC1.

What is the InChIKey of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide?

The InChIKey is VAIZDQFIESVZFB-MVRBIKRMSA-N. The full InChI is InChI=1S/C54H61Cl2N9O3/c55-37-49(57)58-31-12-20-46(62-52(66)43-27-23-41(24-28-43)39-15-4-1-5-16-39)51-61-45-19-8-9-22-48(45)65(51)36-14-33-60-50(38-56)59-32-13-21-47(54(68)64-34-10-3-11-35-64)63-53(67)44-29-25-42(26-30-44)40-17-6-2-7-18-40/h1-2,4-9,15-19,22-30,46-47H,3,10-14,20-21,31-38H2,(H2,57,58)(H,59,60)(H,62,66)(H,63,67)/t46-,47-/m0/s1.

What are the key properties of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide?

N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide has a molecular weight of 955.05 g/mol, XLogP of 9.43, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide is sourced from PubChem (CID 176698848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).