(2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine

C30H29N2O2P — CID 100962663

IUPAC(2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine
SMILES[C-]#[N+][C@@H](C[C@H](Cc1ccccc1)NP(=O)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C30H29N2O2P/c1-31-30(25-18-20-27(34-2)21-19-25)23-26(22-24-12-6-3-7-13-24)32-35(33,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-21,26,30H,22-23H2,2H3,(H,32,33)/t26-,30-/m0/s1
InChIKeyXQQPFGFKFCYJRX-YZNIXAGQSA-N
MW480.55 g/mol
LogP6.18
Rot. Bonds10

About (2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine

(2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine (PubChem CID 100962663) has the molecular formula C30H29N2O2P and a molecular weight of 480.55 g/mol. Its IUPAC name is (2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine.

Molecular Properties

Compound Name(2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine
PubChem CID100962663
Molecular FormulaC30H29N2O2P
Molecular Weight480.55 g/mol
Exact Mass480.20
IUPAC Name(2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine
SMILES[C-]#[N+][C@@H](C[C@H](Cc1ccccc1)NP(=O)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C30H29N2O2P/c1-31-30(25-18-20-27(34-2)21-19-25)23-26(22-24-12-6-3-7-13-24)32-35(33,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-21,26,30H,22-23H2,2H3,(H,32,33)/t26-,30-/m0/s1
InChIKeyXQQPFGFKFCYJRX-YZNIXAGQSA-N
XLogP6.18
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine
CID 100962675
(1S)-N-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-amine
CID 101087200
(2R)-N-diphenylphosphoryl-1-phenylpentan-2-amine
CID 14934133
(1R,2R)-N-diphenylphosphoryl-N'-[(4-methoxyphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 163522190
1-(4-methoxyphenyl)-N,N-dimethyl-2-phenylethanamine
CID 24838118
(1R)-N-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylprop-2-yn-1-amine
CID 101481551
3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one
CID 12024911
1-methoxy-4-(1-nitroso-2-phenylethyl)benzene
CID 91063046
[1-(4-methoxyphenyl)-2-phenylethyl]hydrazine
CID 105190728
1-deuterio-1-(4-methoxyphenyl)-2-phenylethanol
CID 135063762
1-[chloro(diphenylphosphoryl)methyl]-4-methoxybenzene
CID 11002796
4-[2-(4-methoxyphenyl)propanoylamino]-5-phenylpentanoic acid
CID 120546722

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine?
The IUPAC name of (2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine (CID 100962663) is (2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine.
What is the SMILES notation for (2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine?
The canonical SMILES for (2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine is [C-]#[N+][C@@H](C[C@H](Cc1ccccc1)NP(=O)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of (2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine?
The InChIKey is XQQPFGFKFCYJRX-YZNIXAGQSA-N. The full InChI is InChI=1S/C30H29N2O2P/c1-31-30(25-18-20-27(34-2)21-19-25)23-26(22-24-12-6-3-7-13-24)32-35(33,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-21,26,30H,22-23H2,2H3,(H,32,33)/t26-,30-/m0/s1.
What are the key properties of (2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine?
(2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine has a molecular weight of 480.55 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine is sourced from PubChem (CID 100962663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).