methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride

C22H35Cl4N5O3 — CID 175541028

About methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride

methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride (PubChem CID 175541028) has the molecular formula C22H35Cl4N5O3 and a molecular weight of 559.37 g/mol. Its IUPAC name is methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride
• PubChem CID: 175541028
• Molecular Formula: C22H35Cl4N5O3
• Molecular Weight: 559.37 g/mol
• Exact Mass: 557.15
• IUPAC Name: methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride
• SMILES: COC(=O)C(CC(C)C)NC(=O)C(N)Cc1nc2cc(N(CCCl)CCCl)ccc2n1C.Cl.Cl
• InChI: InChI=1S/C22H33Cl2N5O3.2ClH/c1-14(2)11-18(22(31)32-4)27-21(30)16(25)13-20-26-17-12-15(5-6-19(17)28(20)3)29(9-7-23)10-8-24;;/h5-6,12,14,16,18H,7-11,13,25H2,1-4H3,(H,27,30);2*1H
• InChIKey: NEONVDYUJQFHKY-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.37
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride?

The IUPAC name of methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride (CID 175541028) is methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride.

What is the SMILES notation for methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride?

The canonical SMILES for methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride is COC(=O)C(CC(C)C)NC(=O)C(N)Cc1nc2cc(N(CCCl)CCCl)ccc2n1C.Cl.Cl.

What is the InChIKey of methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride?

The InChIKey is NEONVDYUJQFHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33Cl2N5O3.2ClH/c1-14(2)11-18(22(31)32-4)27-21(30)16(25)13-20-26-17-12-15(5-6-19(17)28(20)3)29(9-7-23)10-8-24;;/h5-6,12,14,16,18H,7-11,13,25H2,1-4H3,(H,27,30);2*1H.

What are the key properties of methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride?

methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride has a molecular weight of 559.37 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride is sourced from PubChem (CID 175541028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).