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

C24H28N4O2 — CID 56658153

IUPACcis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(2-methylpropanoylamino)cyclopentane-1-carboxamide
SMILESCC(C)C(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C24H28N4O2/c1-15(2)23(29)25-18-11-8-17(14-18)24(30)28(3)19-12-9-16(10-13-19)22-26-20-6-4-5-7-21(20)27-22/h4-7,9-10,12-13,15,17-18H,8,11,14H2,1-3H3,(H,25,29)(H,26,27)/t17-,18+/m1/s1
InChIKeyUQPXZORKDJUTMK-MSOLQXFVSA-N
MW404.51 g/mol
LogP4.13
Rot. Bonds5

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

cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(2-methylpropanoylamino)cyclopentane-1-carboxamide (PubChem CID 56658153) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(2-methylpropanoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(2-methylpropanoylamino)cyclopentane-1-carboxamide
PubChem CID56658153
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Namecis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(2-methylpropanoylamino)cyclopentane-1-carboxamide
SMILESCC(C)C(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C24H28N4O2/c1-15(2)23(29)25-18-11-8-17(14-18)24(30)28(3)19-12-9-16(10-13-19)22-26-20-6-4-5-7-21(20)27-22/h4-7,9-10,12-13,15,17-18H,8,11,14H2,1-3H3,(H,25,29)(H,26,27)/t17-,18+/m1/s1
InChIKeyUQPXZORKDJUTMK-MSOLQXFVSA-N
XLogP4.13
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.13
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-(2-methylpropanoylamino)cyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(2-methylpropanoylamino)cyclopentane-1-carboxamide (CID 56658153) is cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(2-methylpropanoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(2-methylpropanoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(2-methylpropanoylamino)cyclopentane-1-carboxamide is CC(C)C(=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-(2-methylpropanoylamino)cyclopentane-1-carboxamide?
The InChIKey is UQPXZORKDJUTMK-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-15(2)23(29)25-18-11-8-17(14-18)24(30)28(3)19-12-9-16(10-13-19)22-26-20-6-4-5-7-21(20)27-22/h4-7,9-10,12-13,15,17-18H,8,11,14H2,1-3H3,(H,25,29)(H,26,27)/t17-,18+/m1/s1.
What are the key properties of cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(2-methylpropanoylamino)cyclopentane-1-carboxamide?
cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-N-methyl-3-(2-methylpropanoylamino)cyclopentane-1-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 4.13, 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-(2-methylpropanoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 56658153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).