(2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

C16H22Cl2N4O2 — CID 166530191

IUPAC(2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
SMILES[2H]C([2H])(Cl)C([2H])([2H])N(c1ccc2c(c1)nc(CC[C@H](N)C(=O)O)n2C)C([2H])([2H])C([2H])([2H])Cl
InChIInChI=1S/C16H22Cl2N4O2/c1-21-14-4-2-11(22(8-6-17)9-7-18)10-13(14)20-15(21)5-3-12(19)16(23)24/h2,4,10,12H,3,5-9,19H2,1H3,(H,23,24)/t12-/m0/s1/i6D2,7D2,8D2,9D2
InChIKeyVKJXWUJEFIQCNF-UGTAFXKHSA-N
MW381.33 g/mol
LogP2.20
Rot. Bonds9

About (2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

(2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid (PubChem CID 166530191) has the molecular formula C16H22Cl2N4O2 and a molecular weight of 381.33 g/mol. Its IUPAC name is (2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
PubChem CID166530191
Molecular FormulaC16H22Cl2N4O2
Molecular Weight381.33 g/mol
Exact Mass380.16
IUPAC Name(2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
SMILES[2H]C([2H])(Cl)C([2H])([2H])N(c1ccc2c(c1)nc(CC[C@H](N)C(=O)O)n2C)C([2H])([2H])C([2H])([2H])Cl
InChIInChI=1S/C16H22Cl2N4O2/c1-21-14-4-2-11(22(8-6-17)9-7-18)10-13(14)20-15(21)5-3-12(19)16(23)24/h2,4,10,12H,3,5-9,19H2,1H3,(H,23,24)/t12-/m0/s1/i6D2,7D2,8D2,9D2
InChIKeyVKJXWUJEFIQCNF-UGTAFXKHSA-N
XLogP2.20
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
CID 175540950
(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 166530072
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
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
CID 144625916
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166530142
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
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
CID 25235228
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid (CID 166530191) is (2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid is [2H]C([2H])(Cl)C([2H])([2H])N(c1ccc2c(c1)nc(CC[C@H](N)C(=O)O)n2C)C([2H])([2H])C([2H])([2H])Cl.
What is the InChIKey of (2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The InChIKey is VKJXWUJEFIQCNF-UGTAFXKHSA-N. The full InChI is InChI=1S/C16H22Cl2N4O2/c1-21-14-4-2-11(22(8-6-17)9-7-18)10-13(14)20-15(21)5-3-12(19)16(23)24/h2,4,10,12H,3,5-9,19H2,1H3,(H,23,24)/t12-/m0/s1/i6D2,7D2,8D2,9D2.
What are the key properties of (2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
(2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid has a molecular weight of 381.33 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 166530191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).