cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide

C23H26N4O2 — CID 56678754

IUPACcis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide
SMILESCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C23H26N4O2/c1-3-21(28)24-17-11-8-16(14-17)23(29)27(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)26-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,28)(H,25,26)/t16-,17+/m1/s1
InChIKeyRTJMNSAZVWRLKF-SJORKVTESA-N
MW390.49 g/mol
LogP3.89
Rot. Bonds5

About cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide

cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide (PubChem CID 56678754) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide
PubChem CID56678754
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Namecis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide
SMILESCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C23H26N4O2/c1-3-21(28)24-17-11-8-16(14-17)23(29)27(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)26-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,28)(H,25,26)/t16-,17+/m1/s1
InChIKeyRTJMNSAZVWRLKF-SJORKVTESA-N
XLogP3.89
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide (CID 56678754) is cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide is CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1.
What is the InChIKey of cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide?
The InChIKey is RTJMNSAZVWRLKF-SJORKVTESA-N. The full InChI is InChI=1S/C23H26N4O2/c1-3-21(28)24-17-11-8-16(14-17)23(29)27(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)26-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,28)(H,25,26)/t16-,17+/m1/s1.
What are the key properties of cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide?
cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 56678754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).