(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide

C31H32N2OP2 — CID 10391606

IUPAC(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32N2OP2/c1-32-31(34)33-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(33)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-21,25,30H,22-24H2,1H3,(H,32,34)/t25-,30-/m0/s1
InChIKeyGBQZRWWFXQVRND-QCDSWUKFSA-N
MW510.56 g/mol
LogP5.03
Rot. Bonds7

About (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide

(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide (PubChem CID 10391606) has the molecular formula C31H32N2OP2 and a molecular weight of 510.56 g/mol. Its IUPAC name is (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide
PubChem CID10391606
Molecular FormulaC31H32N2OP2
Molecular Weight510.56 g/mol
Exact Mass510.20
IUPAC Name(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32N2OP2/c1-32-31(34)33-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(33)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-21,25,30H,22-24H2,1H3,(H,32,34)/t25-,30-/m0/s1
InChIKeyGBQZRWWFXQVRND-QCDSWUKFSA-N
XLogP5.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide (CID 10391606) is (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide is CNC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide?
The InChIKey is GBQZRWWFXQVRND-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H32N2OP2/c1-32-31(34)33-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(33)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-21,25,30H,22-24H2,1H3,(H,32,34)/t25-,30-/m0/s1.
What are the key properties of (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide?
(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide has a molecular weight of 510.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 10391606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).