(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide

C24H38Cl2N6O2 — CID 166530229

About (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide

(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide (PubChem CID 166530229) has the molecular formula C24H38Cl2N6O2 and a molecular weight of 513.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide
• PubChem CID: 166530229
• Molecular Formula: C24H38Cl2N6O2
• Molecular Weight: 513.51 g/mol
• Exact Mass: 512.24
• IUPAC Name: (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)N(C)C
• InChI: InChI=1S/C24H38Cl2N6O2/c1-16(2)14-20(24(34)30(3)4)29-23(33)18(27)7-9-22-28-19-15-17(6-8-21(19)31(22)5)32(12-10-25)13-11-26/h6,8,15-16,18,20H,7,9-14,27H2,1-5H3,(H,29,33)/t18-,20-/m0/s1
• InChIKey: WYMNSBNTKVYDJG-ICSRJNTNSA-N
• XLogP: 2.74
• TPSA: 96.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide (CID 166530229) is (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](N)CCc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)N(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide?

The InChIKey is WYMNSBNTKVYDJG-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H38Cl2N6O2/c1-16(2)14-20(24(34)30(3)4)29-23(33)18(27)7-9-22-28-19-15-17(6-8-21(19)31(22)5)32(12-10-25)13-11-26/h6,8,15-16,18,20H,7,9-14,27H2,1-5H3,(H,29,33)/t18-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide?

(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide has a molecular weight of 513.51 g/mol, XLogP of 2.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide is sourced from PubChem (CID 166530229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).