methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate

C23H25N5O3 — CID 57277590

IUPACmethyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate
SMILESCCCCc1nc2ccc(NC(=O)N[C@H](Cc3cccc(C#N)c3)C(=O)OC)cc2[nH]1
InChIInChI=1S/C23H25N5O3/c1-3-4-8-21-26-18-10-9-17(13-19(18)27-21)25-23(30)28-20(22(29)31-2)12-15-6-5-7-16(11-15)14-24/h5-7,9-11,13,20H,3-4,8,12H2,1-2H3,(H,26,27)(H2,25,28,30)/t20-/m1/s1
InChIKeyDOCOZWFVSGBVIT-HXUWFJFHSA-N
MW419.49 g/mol
LogP3.68
Rot. Bonds8

About methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate

methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate (PubChem CID 57277590) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate
PubChem CID57277590
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Namemethyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate
SMILESCCCCc1nc2ccc(NC(=O)N[C@H](Cc3cccc(C#N)c3)C(=O)OC)cc2[nH]1
InChIInChI=1S/C23H25N5O3/c1-3-4-8-21-26-18-10-9-17(13-19(18)27-21)25-23(30)28-20(22(29)31-2)12-15-6-5-7-16(11-15)14-24/h5-7,9-11,13,20H,3-4,8,12H2,1-2H3,(H,26,27)(H2,25,28,30)/t20-/m1/s1
InChIKeyDOCOZWFVSGBVIT-HXUWFJFHSA-N
XLogP3.68
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate (CID 57277590) is methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate is CCCCc1nc2ccc(NC(=O)N[C@H](Cc3cccc(C#N)c3)C(=O)OC)cc2[nH]1.
What is the InChIKey of methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate?
The InChIKey is DOCOZWFVSGBVIT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-3-4-8-21-26-18-10-9-17(13-19(18)27-21)25-23(30)28-20(22(29)31-2)12-15-6-5-7-16(11-15)14-24/h5-7,9-11,13,20H,3-4,8,12H2,1-2H3,(H,26,27)(H2,25,28,30)/t20-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate?
methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate has a molecular weight of 419.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate is sourced from PubChem (CID 57277590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).