(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide

C42H44N2OP2 — CID 87448366

IUPAC(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2C[C@@H](P(c3ccccc3)c3ccccc3)C[C@H]2CP(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C42H44N2OP2/c1-32(2)33-18-17-19-34(28-33)42(3,4)43-41(45)44-30-40(47(38-24-13-7-14-25-38)39-26-15-8-16-27-39)29-35(44)31-46(36-20-9-5-10-21-36)37-22-11-6-12-23-37/h5-28,35,40H,1,29-31H2,2-4H3,(H,43,45)/t35-,40-/m0/s1
InChIKeyDWBCKCPUSWJWSL-HQLCXMBOSA-N
MW654.77 g/mol
LogP8.37
Rot. Bonds10

About (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide

(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 87448366) has the molecular formula C42H44N2OP2 and a molecular weight of 654.77 g/mol. Its IUPAC name is (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide
PubChem CID87448366
Molecular FormulaC42H44N2OP2
Molecular Weight654.77 g/mol
Exact Mass654.29
IUPAC Name(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2C[C@@H](P(c3ccccc3)c3ccccc3)C[C@H]2CP(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C42H44N2OP2/c1-32(2)33-18-17-19-34(28-33)42(3,4)43-41(45)44-30-40(47(38-24-13-7-14-25-38)39-26-15-8-16-27-39)29-35(44)31-46(36-20-9-5-10-21-36)37-22-11-6-12-23-37/h5-28,35,40H,1,29-31H2,2-4H3,(H,43,45)/t35-,40-/m0/s1
InChIKeyDWBCKCPUSWJWSL-HQLCXMBOSA-N
XLogP8.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 58.37
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-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide (CID 87448366) is (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide is C=C(C)c1cccc(C(C)(C)NC(=O)N2C[C@@H](P(c3ccccc3)c3ccccc3)C[C@H]2CP(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is DWBCKCPUSWJWSL-HQLCXMBOSA-N. The full InChI is InChI=1S/C42H44N2OP2/c1-32(2)33-18-17-19-34(28-33)42(3,4)43-41(45)44-30-40(47(38-24-13-7-14-25-38)39-26-15-8-16-27-39)29-35(44)31-46(36-20-9-5-10-21-36)37-22-11-6-12-23-37/h5-28,35,40H,1,29-31H2,2-4H3,(H,43,45)/t35-,40-/m0/s1.
What are the key properties of (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide?
(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 654.77 g/mol, XLogP of 8.37, 10 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-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 87448366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).