(2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide

C29H40N3O2P — CID 11113757

IUPAC(2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide
SMILESCC(C)[C@H]1COC([C@@H]2C[C@H](P(c3ccccc3)c3ccccc3)CN2C(=O)N(C(C)C)C(C)C)=N1
InChIInChI=1S/C29H40N3O2P/c1-20(2)26-19-34-28(30-26)27-17-25(18-31(27)29(33)32(21(3)4)22(5)6)35(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20-22,25-27H,17-19H2,1-6H3/t25-,26+,27-/m0/s1
InChIKeyQTTKUZZCHOGPRZ-VJGNERBWSA-N
MW493.63 g/mol
LogP5.25
Rot. Bonds7

About (2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide

(2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 11113757) has the molecular formula C29H40N3O2P and a molecular weight of 493.63 g/mol. Its IUPAC name is (2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide
PubChem CID11113757
Molecular FormulaC29H40N3O2P
Molecular Weight493.63 g/mol
Exact Mass493.29
IUPAC Name(2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide
SMILESCC(C)[C@H]1COC([C@@H]2C[C@H](P(c3ccccc3)c3ccccc3)CN2C(=O)N(C(C)C)C(C)C)=N1
InChIInChI=1S/C29H40N3O2P/c1-20(2)26-19-34-28(30-26)27-17-25(18-31(27)29(33)32(21(3)4)22(5)6)35(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20-22,25-27H,17-19H2,1-6H3/t25-,26+,27-/m0/s1
InChIKeyQTTKUZZCHOGPRZ-VJGNERBWSA-N
XLogP5.25
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide (CID 11113757) is (2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide is CC(C)[C@H]1COC([C@@H]2C[C@H](P(c3ccccc3)c3ccccc3)CN2C(=O)N(C(C)C)C(C)C)=N1.
What is the InChIKey of (2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is QTTKUZZCHOGPRZ-VJGNERBWSA-N. The full InChI is InChI=1S/C29H40N3O2P/c1-20(2)26-19-34-28(30-26)27-17-25(18-31(27)29(33)32(21(3)4)22(5)6)35(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20-22,25-27H,17-19H2,1-6H3/t25-,26+,27-/m0/s1.
What are the key properties of (2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide?
(2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 11113757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).