(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride

C27H37Cl4N5O3 — CID 171477667

About (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride

(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride (PubChem CID 171477667) has the molecular formula C27H37Cl4N5O3 and a molecular weight of 621.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride
• PubChem CID: 171477667
• Molecular Formula: C27H37Cl4N5O3
• Molecular Weight: 621.44 g/mol
• Exact Mass: 619.17
• IUPAC Name: (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCc1nc2cc(N(CCCl)CCCl)ccc2n1-c1ccccc1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C27H35Cl2N5O3.2ClH/c1-18(2)16-23(27(36)37)32-26(35)21(30)9-11-25-31-22-17-20(33(14-12-28)15-13-29)8-10-24(22)34(25)19-6-4-3-5-7-19;;/h3-8,10,17-18,21,23H,9,11-16,30H2,1-2H3,(H,32,35)(H,36,37);2*1H/t21-,23-;;/m0../s1
• InChIKey: MDPULDQVDAXWFW-CPTHQKRGSA-N
• XLogP: 5.03
• TPSA: 113.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.44
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
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-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride?

The IUPAC name of (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride (CID 171477667) is (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride is CC(C)C[C@H](NC(=O)[C@@H](N)CCc1nc2cc(N(CCCl)CCCl)ccc2n1-c1ccccc1)C(=O)O.Cl.Cl.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride?

The InChIKey is MDPULDQVDAXWFW-CPTHQKRGSA-N. The full InChI is InChI=1S/C27H35Cl2N5O3.2ClH/c1-18(2)16-23(27(36)37)32-26(35)21(30)9-11-25-31-22-17-20(33(14-12-28)15-13-29)8-10-24(22)34(25)19-6-4-3-5-7-19;;/h3-8,10,17-18,21,23H,9,11-16,30H2,1-2H3,(H,32,35)(H,36,37);2*1H/t21-,23-;;/m0../s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride?

(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride has a molecular weight of 621.44 g/mol, XLogP of 5.03, 14 rotatable bonds, 3 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-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride is sourced from PubChem (CID 171477667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).