2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid

C21H31Cl2N5O3 — CID 175540913

IUPAC2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)O
InChIInChI=1S/C21H31Cl2N5O3/c1-13(2)10-15(24)20(29)26-17(21(30)31)12-19-25-16-11-14(4-5-18(16)27(19)3)28(8-6-22)9-7-23/h4-5,11,13,15,17H,6-10,12,24H2,1-3H3,(H,26,29)(H,30,31)
InChIKeyZLNIJUFPOBBRIG-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.34
Rot. Bonds12

About 2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid

2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid (PubChem CID 175540913) has the molecular formula C21H31Cl2N5O3 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
PubChem CID175540913
Molecular FormulaC21H31Cl2N5O3
Molecular Weight472.42 g/mol
Exact Mass471.18
IUPAC Name2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)O
InChIInChI=1S/C21H31Cl2N5O3/c1-13(2)10-15(24)20(29)26-17(21(30)31)12-19-25-16-11-14(4-5-18(16)27(19)3)28(8-6-22)9-7-23/h4-5,11,13,15,17H,6-10,12,24H2,1-3H3,(H,26,29)(H,30,31)
InChIKeyZLNIJUFPOBBRIG-UHFFFAOYSA-N
XLogP2.34
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride
CID 175541028
2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
CID 175540965
2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 175540907
(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-N,N,4-trimethylpentanamide
CID 166530229
ethyl 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 175540909
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate;dihydrochloride
CID 171477655
ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate
CID 175540903
(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoic acid;dihydrochloride
CID 171477667
ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 171477707
(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
CID 175540950
ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride
CID 175540978
ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate
CID 167238292

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid?
The IUPAC name of 2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid (CID 175540913) is 2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid is CC(C)CC(N)C(=O)NC(Cc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid?
The InChIKey is ZLNIJUFPOBBRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2N5O3/c1-13(2)10-15(24)20(29)26-17(21(30)31)12-19-25-16-11-14(4-5-18(16)27(19)3)28(8-6-22)9-7-23/h4-5,11,13,15,17H,6-10,12,24H2,1-3H3,(H,26,29)(H,30,31).
What are the key properties of 2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid?
2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid has a molecular weight of 472.42 g/mol, XLogP of 2.34, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 175540913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).