N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide

C18H22N4O2 — CID 11624012

IUPACN-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNC(=O)c2ccccc2)N1
InChIInChI=1S/C18H22N4O2/c19-11-15-7-4-10-22(15)18(24)16-9-8-14(21-16)12-20-17(23)13-5-2-1-3-6-13/h1-3,5-6,14-16,21H,4,7-10,12H2,(H,20,23)/t14-,15+,16+/m1/s1
InChIKeyKHKSUZDXMGTFMI-PMPSAXMXSA-N
MW326.40 g/mol
LogP1.05
Rot. Bonds4

About N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide

N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide (PubChem CID 11624012) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide
PubChem CID11624012
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNC(=O)c2ccccc2)N1
InChIInChI=1S/C18H22N4O2/c19-11-15-7-4-10-22(15)18(24)16-9-8-14(21-16)12-20-17(23)13-5-2-1-3-6-13/h1-3,5-6,14-16,21H,4,7-10,12H2,(H,20,23)/t14-,15+,16+/m1/s1
InChIKeyKHKSUZDXMGTFMI-PMPSAXMXSA-N
XLogP1.05
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide (CID 11624012) is N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNC(=O)c2ccccc2)N1.
What is the InChIKey of N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is KHKSUZDXMGTFMI-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-11-15-7-4-10-22(15)18(24)16-9-8-14(21-16)12-20-17(23)13-5-2-1-3-6-13/h1-3,5-6,14-16,21H,4,7-10,12H2,(H,20,23)/t14-,15+,16+/m1/s1.
What are the key properties of N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide?
N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 326.40 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 11624012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).