N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide

C36H42N2O2P2 — CID 101012900

IUPACN,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide
SMILESCC(C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=O)C(=O)N[C@H](CP(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C36H42N2O2P2/c1-27(2)33(25-41(29-17-9-5-10-18-29)30-19-11-6-12-20-30)37-35(39)36(40)38-34(28(3)4)26-42(31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,27-28,33-34H,25-26H2,1-4H3,(H,37,39)(H,38,40)/t33-,34-/m1/s1
InChIKeyNPORGNBNCHDAES-KKLWWLSJSA-N
MW596.69 g/mol
LogP5.53
Rot. Bonds12

About N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide

N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide (PubChem CID 101012900) has the molecular formula C36H42N2O2P2 and a molecular weight of 596.69 g/mol. Its IUPAC name is N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide.

Molecular Properties

Compound NameN,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide
PubChem CID101012900
Molecular FormulaC36H42N2O2P2
Molecular Weight596.69 g/mol
Exact Mass596.27
IUPAC NameN,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide
SMILESCC(C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=O)C(=O)N[C@H](CP(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C36H42N2O2P2/c1-27(2)33(25-41(29-17-9-5-10-18-29)30-19-11-6-12-20-30)37-35(39)36(40)38-34(28(3)4)26-42(31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,27-28,33-34H,25-26H2,1-4H3,(H,37,39)(H,38,40)/t33-,34-/m1/s1
InChIKeyNPORGNBNCHDAES-KKLWWLSJSA-N
XLogP5.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide?
The IUPAC name of N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide (CID 101012900) is N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide.
What is the SMILES notation for N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide?
The canonical SMILES for N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide is CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=O)C(=O)N[C@H](CP(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide?
The InChIKey is NPORGNBNCHDAES-KKLWWLSJSA-N. The full InChI is InChI=1S/C36H42N2O2P2/c1-27(2)33(25-41(29-17-9-5-10-18-29)30-19-11-6-12-20-30)37-35(39)36(40)38-34(28(3)4)26-42(31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,27-28,33-34H,25-26H2,1-4H3,(H,37,39)(H,38,40)/t33-,34-/m1/s1.
What are the key properties of N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide?
N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide has a molecular weight of 596.69 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]oxamide is sourced from PubChem (CID 101012900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).