(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid

C18H26Cl2N4O2 — CID 175540950

IUPAC(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
SMILESCn1c(CCCC[C@H](N)C(=O)O)nc2cc(N(CCCl)CCCl)ccc21
InChIInChI=1S/C18H26Cl2N4O2/c1-23-16-7-6-13(24(10-8-19)11-9-20)12-15(16)22-17(23)5-3-2-4-14(21)18(25)26/h6-7,12,14H,2-5,8-11,21H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyQYDDKCZSMQAZPT-AWEZNQCLSA-N
MW401.34 g/mol
LogP2.98
Rot. Bonds11

About (2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid

(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid (PubChem CID 175540950) has the molecular formula C18H26Cl2N4O2 and a molecular weight of 401.34 g/mol. Its IUPAC name is (2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
PubChem CID175540950
Molecular FormulaC18H26Cl2N4O2
Molecular Weight401.34 g/mol
Exact Mass400.14
IUPAC Name(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
SMILESCn1c(CCCC[C@H](N)C(=O)O)nc2cc(N(CCCl)CCCl)ccc21
InChIInChI=1S/C18H26Cl2N4O2/c1-23-16-7-6-13(24(10-8-19)11-9-20)12-15(16)22-17(23)5-3-2-4-14(21)18(25)26/h6-7,12,14H,2-5,8-11,21H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyQYDDKCZSMQAZPT-AWEZNQCLSA-N
XLogP2.98
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
CID 144625916
(2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 166530191
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 71543132
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide
CID 118314753
(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 166530072
methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
CID 75201852
2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
CID 175540913
ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate
CID 167238292
(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-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 175540911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid (CID 175540950) is (2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid is Cn1c(CCCC[C@H](N)C(=O)O)nc2cc(N(CCCl)CCCl)ccc21.
What is the InChIKey of (2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid?
The InChIKey is QYDDKCZSMQAZPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26Cl2N4O2/c1-23-16-7-6-13(24(10-8-19)11-9-20)12-15(16)22-17(23)5-3-2-4-14(21)18(25)26/h6-7,12,14H,2-5,8-11,21H2,1H3,(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid?
(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid has a molecular weight of 401.34 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid is sourced from PubChem (CID 175540950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).