(2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol

C17H22ClN5O — CID 167976514

IUPAC(2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol
SMILESCC(C)n1c(Cn2cnc(C[C@H](N)CO)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C17H22ClN5O/c1-11(2)23-16-4-3-12(18)5-15(16)21-17(23)8-22-7-14(20-10-22)6-13(19)9-24/h3-5,7,10-11,13,24H,6,8-9,19H2,1-2H3/t13-/m0/s1
InChIKeyGOJVFGVOHRHUSX-ZDUSSCGKSA-N
MW347.85 g/mol
LogP2.38
Rot. Bonds6

About (2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol

(2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol (PubChem CID 167976514) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol
PubChem CID167976514
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name(2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol
SMILESCC(C)n1c(Cn2cnc(C[C@H](N)CO)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C17H22ClN5O/c1-11(2)23-16-4-3-12(18)5-15(16)21-17(23)8-22-7-14(20-10-22)6-13(19)9-24/h3-5,7,10-11,13,24H,6,8-9,19H2,1-2H3/t13-/m0/s1
InChIKeyGOJVFGVOHRHUSX-ZDUSSCGKSA-N
XLogP2.38
TPSA81.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol?
The IUPAC name of (2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol (CID 167976514) is (2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol is CC(C)n1c(Cn2cnc(C[C@H](N)CO)c2)nc2cc(Cl)ccc21.
What is the InChIKey of (2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol?
The InChIKey is GOJVFGVOHRHUSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-11(2)23-16-4-3-12(18)5-15(16)21-17(23)8-22-7-14(20-10-22)6-13(19)9-24/h3-5,7,10-11,13,24H,6,8-9,19H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol?
(2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol has a molecular weight of 347.85 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]imidazol-4-yl]propan-1-ol is sourced from PubChem (CID 167976514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).