ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate

C24H36Cl2N4O4 — CID 167238292

About ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate

ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate (PubChem CID 167238292) has the molecular formula C24H36Cl2N4O4 and a molecular weight of 515.48 g/mol. Its IUPAC name is ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate
• PubChem CID: 167238292
• Molecular Formula: C24H36Cl2N4O4
• Molecular Weight: 515.48 g/mol
• Exact Mass: 514.21
• IUPAC Name: ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate
• SMILES: CCOC(=O)[C@H](CC(C)C)OC(=O)[C@H](N)CCc1nc2cc(N(CCCl)CCCl)ccc2n1C
• InChI: InChI=1S/C24H36Cl2N4O4/c1-5-33-24(32)21(14-16(2)3)34-23(31)18(27)7-9-22-28-19-15-17(6-8-20(19)29(22)4)30(12-10-25)13-11-26/h6,8,15-16,18,21H,5,7,9-14,27H2,1-4H3/t18-,21+/m1/s1
• InChIKey: CTVWQRHNPHOZDG-NQIIRXRSSA-N
• XLogP: 3.64
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
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 ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate?

The IUPAC name of ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate (CID 167238292) is ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate.

What is the SMILES notation for ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate?

The canonical SMILES for ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)OC(=O)[C@H](N)CCc1nc2cc(N(CCCl)CCCl)ccc2n1C.

What is the InChIKey of ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate?

The InChIKey is CTVWQRHNPHOZDG-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H36Cl2N4O4/c1-5-33-24(32)21(14-16(2)3)34-23(31)18(27)7-9-22-28-19-15-17(6-8-20(19)29(22)4)30(12-10-25)13-11-26/h6,8,15-16,18,21H,5,7,9-14,27H2,1-4H3/t18-,21+/m1/s1.

What are the key properties of ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate?

ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate has a molecular weight of 515.48 g/mol, XLogP of 3.64, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate is sourced from PubChem (CID 167238292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).