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

C38H46N2O2P2 — CID 11814191

IUPACN,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]butanediamide
SMILESCC(C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=O)CCC(=O)N[C@H](CP(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C38H46N2O2P2/c1-29(2)35(27-43(31-17-9-5-10-18-31)32-19-11-6-12-20-32)39-37(41)25-26-38(42)40-36(30(3)4)28-44(33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-24,29-30,35-36H,25-28H2,1-4H3,(H,39,41)(H,40,42)/t35-,36-/m1/s1
InChIKeyOHJKNUZTCYFEPI-LQFQNGICSA-N
MW624.75 g/mol
LogP6.31
Rot. Bonds15

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

N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]butanediamide (PubChem CID 11814191) has the molecular formula C38H46N2O2P2 and a molecular weight of 624.75 g/mol. Its IUPAC name is N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]butanediamide.

Molecular Properties

Compound NameN,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]butanediamide
PubChem CID11814191
Molecular FormulaC38H46N2O2P2
Molecular Weight624.75 g/mol
Exact Mass624.30
IUPAC NameN,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]butanediamide
SMILESCC(C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=O)CCC(=O)N[C@H](CP(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C38H46N2O2P2/c1-29(2)35(27-43(31-17-9-5-10-18-31)32-19-11-6-12-20-32)39-37(41)25-26-38(42)40-36(30(3)4)28-44(33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-24,29-30,35-36H,25-28H2,1-4H3,(H,39,41)(H,40,42)/t35-,36-/m1/s1
InChIKeyOHJKNUZTCYFEPI-LQFQNGICSA-N
XLogP6.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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]butanediamide?
The IUPAC name of N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]butanediamide (CID 11814191) is N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]butanediamide.
What is the SMILES notation for N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]butanediamide?
The canonical SMILES for N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]butanediamide is CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=O)CCC(=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]butanediamide?
The InChIKey is OHJKNUZTCYFEPI-LQFQNGICSA-N. The full InChI is InChI=1S/C38H46N2O2P2/c1-29(2)35(27-43(31-17-9-5-10-18-31)32-19-11-6-12-20-32)39-37(41)25-26-38(42)40-36(30(3)4)28-44(33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-24,29-30,35-36H,25-28H2,1-4H3,(H,39,41)(H,40,42)/t35-,36-/m1/s1.
What are the key properties of N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]butanediamide?
N,N'-bis[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]butanediamide has a molecular weight of 624.75 g/mol, XLogP of 6.31, 15 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]butanediamide is sourced from PubChem (CID 11814191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).