(2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide

C21H29N5O2 — CID 56720580

IUPAC(2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide
SMILESCN1C[C@@H](NC(=O)C2CCCC2)C[C@H]1C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H29N5O2/c1-26-13-15(23-20(27)14-6-2-3-7-14)12-18(26)21(28)22-11-10-19-24-16-8-4-5-9-17(16)25-19/h4-5,8-9,14-15,18H,2-3,6-7,10-13H2,1H3,(H,22,28)(H,23,27)(H,24,25)/t15-,18-/m0/s1
InChIKeyBNXOHAGXHOAMMI-YJBOKZPZSA-N
MW383.50 g/mol
LogP1.60
Rot. Bonds6

About (2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide

(2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide (PubChem CID 56720580) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide
PubChem CID56720580
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide
SMILESCN1C[C@@H](NC(=O)C2CCCC2)C[C@H]1C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H29N5O2/c1-26-13-15(23-20(27)14-6-2-3-7-14)12-18(26)21(28)22-11-10-19-24-16-8-4-5-9-17(16)25-19/h4-5,8-9,14-15,18H,2-3,6-7,10-13H2,1H3,(H,22,28)(H,23,27)(H,24,25)/t15-,18-/m0/s1
InChIKeyBNXOHAGXHOAMMI-YJBOKZPZSA-N
XLogP1.60
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(cyclobutanecarbonylamino)-N-[2-(1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide
CID 56722736
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 71893595
1-acetyl-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-4-carboxamide
CID 110741848
3-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 119835113
N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 79671903
N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclohexanecarboxamide
CID 136767866
(1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98680037
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958206
(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 94068245
N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 43229191
methyl (2S,4R)-1-methyl-4-[(3-oxo-4H-quinoxaline-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 50952721
(3R)-1-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-methylpiperidine-1,3-dicarboxamide
CID 99584356

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide (CID 56720580) is (2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide is CN1C[C@@H](NC(=O)C2CCCC2)C[C@H]1C(=O)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of (2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide?
The InChIKey is BNXOHAGXHOAMMI-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-26-13-15(23-20(27)14-6-2-3-7-14)12-18(26)21(28)22-11-10-19-24-16-8-4-5-9-17(16)25-19/h4-5,8-9,14-15,18H,2-3,6-7,10-13H2,1H3,(H,22,28)(H,23,27)(H,24,25)/t15-,18-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide?
(2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(cyclopentanecarbonylamino)-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56720580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).