4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide

C38H38N2OP2 — CID 87447868

IUPAC4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide
SMILESCC(NC(=O)N1CC(P(c2ccccc2)c2ccccc2)CC1CP(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H38N2OP2/c1-30(31-17-7-2-8-18-31)39-38(41)40-28-37(43(35-23-13-5-14-24-35)36-25-15-6-16-26-36)27-32(40)29-42(33-19-9-3-10-20-33)34-21-11-4-12-22-34/h2-26,30,32,37H,27-29H2,1H3,(H,39,41)
InChIKeyJXCLWUYDVPWWDB-UHFFFAOYSA-N
MW600.68 g/mol
LogP7.17
Rot. Bonds9

About 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide

4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide (PubChem CID 87447868) has the molecular formula C38H38N2OP2 and a molecular weight of 600.68 g/mol. Its IUPAC name is 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide
PubChem CID87447868
Molecular FormulaC38H38N2OP2
Molecular Weight600.68 g/mol
Exact Mass600.25
IUPAC Name4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide
SMILESCC(NC(=O)N1CC(P(c2ccccc2)c2ccccc2)CC1CP(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H38N2OP2/c1-30(31-17-7-2-8-18-31)39-38(41)40-28-37(43(35-23-13-5-14-24-35)36-25-15-6-16-26-36)27-32(40)29-42(33-19-9-3-10-20-33)34-21-11-4-12-22-34/h2-26,30,32,37H,27-29H2,1H3,(H,39,41)
InChIKeyJXCLWUYDVPWWDB-UHFFFAOYSA-N
XLogP7.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone
CID 15321970
4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 87447114
(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide
CID 87448366
4-hydroxy-1-(1-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61188920
2-[1-(1-phenylethylcarbamoyl)pyrrolidin-2-yl]acetic acid
CID 61370169
(4R)-3-(1-phenylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61189106
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
(2S)-2-(methanesulfonamidomethyl)-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
CID 95134922
3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
3-methyl-1-(1-phenylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071187
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
N-[(1S)-1-phenylethyl]-3-piperidin-1-ylazetidine-1-carboxamide
CID 122568655

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide?
The IUPAC name of 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide (CID 87447868) is 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide is CC(NC(=O)N1CC(P(c2ccccc2)c2ccccc2)CC1CP(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide?
The InChIKey is JXCLWUYDVPWWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2OP2/c1-30(31-17-7-2-8-18-31)39-38(41)40-28-37(43(35-23-13-5-14-24-35)36-25-15-6-16-26-36)27-32(40)29-42(33-19-9-3-10-20-33)34-21-11-4-12-22-34/h2-26,30,32,37H,27-29H2,1H3,(H,39,41).
What are the key properties of 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide?
4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide has a molecular weight of 600.68 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 87447868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).