1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea

C18H23N5O2 — CID 11702880

IUPAC1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNC(=O)Nc2ccccc2)N1
InChIInChI=1S/C18H23N5O2/c19-11-15-7-4-10-23(15)17(24)16-9-8-14(21-16)12-20-18(25)22-13-5-2-1-3-6-13/h1-3,5-6,14-16,21H,4,7-10,12H2,(H2,20,22,25)/t14-,15+,16+/m1/s1
InChIKeyPORKEEGCMBVWKU-PMPSAXMXSA-N
MW341.41 g/mol
LogP1.44
Rot. Bonds4

About 1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea

1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea (PubChem CID 11702880) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea
PubChem CID11702880
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNC(=O)Nc2ccccc2)N1
InChIInChI=1S/C18H23N5O2/c19-11-15-7-4-10-23(15)17(24)16-9-8-14(21-16)12-20-18(25)22-13-5-2-1-3-6-13/h1-3,5-6,14-16,21H,4,7-10,12H2,(H2,20,22,25)/t14-,15+,16+/m1/s1
InChIKeyPORKEEGCMBVWKU-PMPSAXMXSA-N
XLogP1.44
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea (CID 11702880) is 1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNC(=O)Nc2ccccc2)N1.
What is the InChIKey of 1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea?
The InChIKey is PORKEEGCMBVWKU-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H23N5O2/c19-11-15-7-4-10-23(15)17(24)16-9-8-14(21-16)12-20-18(25)22-13-5-2-1-3-6-13/h1-3,5-6,14-16,21H,4,7-10,12H2,(H2,20,22,25)/t14-,15+,16+/m1/s1.
What are the key properties of 1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea?
1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea has a molecular weight of 341.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 11702880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).