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

C30H48Cl2N6O4 — CID 175540909

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

ethyl 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 175540909) has the molecular formula C30H48Cl2N6O4 and a molecular weight of 627.66 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
• PubChem CID: 175540909
• Molecular Formula: C30H48Cl2N6O4
• Molecular Weight: 627.66 g/mol
• Exact Mass: 626.31
• IUPAC Name: ethyl 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)CCc1nc2cc(N(CCCl)CCCl)ccc2n1C
• InChI: InChI=1S/C30H48Cl2N6O4/c1-7-42-30(41)25(17-20(4)5)36-29(40)24(16-19(2)3)35-28(39)22(33)9-11-27-34-23-18-21(8-10-26(23)37(27)6)38(14-12-31)15-13-32/h8,10,18-20,22,24-25H,7,9,11-17,33H2,1-6H3,(H,35,39)(H,36,40)
• InChIKey: KBTMEGPTOYZGTL-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
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 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate?

The IUPAC name of ethyl 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate (CID 175540909) is ethyl 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate.

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

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

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

The InChIKey is KBTMEGPTOYZGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48Cl2N6O4/c1-7-42-30(41)25(17-20(4)5)36-29(40)24(16-19(2)3)35-28(39)22(33)9-11-27-34-23-18-21(8-10-26(23)37(27)6)38(14-12-31)15-13-32/h8,10,18-20,22,24-25H,7,9,11-17,33H2,1-6H3,(H,35,39)(H,36,40).

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

ethyl 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 627.66 g/mol, XLogP of 3.74, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 175540909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).