(2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide

C42H52N3O3P — CID 134991559

IUPAC(2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide
SMILESCC(C)(C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](/N=C\c1ccccc1P(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H52N3O3P/c1-40(2,3)37(39(47)44-35(38(46)45-41(4,5)6)28-30-24-26-32(27-25-30)48-42(7,8)9)43-29-31-18-16-17-23-36(31)49(33-19-12-10-13-20-33)34-21-14-11-15-22-34/h10-27,29,35,37H,28H2,1-9H3,(H,44,47)(H,45,46)/b43-29-/t35-,37+/m0/s1
InChIKeyAYPMNNDSALCPLV-AJRWNJQASA-N
MW677.87 g/mol
LogP7.10
Rot. Bonds11

About (2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide

(2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide (PubChem CID 134991559) has the molecular formula C42H52N3O3P and a molecular weight of 677.87 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide
PubChem CID134991559
Molecular FormulaC42H52N3O3P
Molecular Weight677.87 g/mol
Exact Mass677.37
IUPAC Name(2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide
SMILESCC(C)(C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](/N=C\c1ccccc1P(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H52N3O3P/c1-40(2,3)37(39(47)44-35(38(46)45-41(4,5)6)28-30-24-26-32(27-25-30)48-42(7,8)9)43-29-31-18-16-17-23-36(31)49(33-19-12-10-13-20-33)34-21-14-11-15-22-34/h10-27,29,35,37H,28H2,1-9H3,(H,44,47)(H,45,46)/b43-29-/t35-,37+/m0/s1
InChIKeyAYPMNNDSALCPLV-AJRWNJQASA-N
XLogP7.10
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide with MolForge

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Related Compounds

sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
CID 75295063
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate
CID 175897741
(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 175929326
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 71368902
(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide
CID 102383015
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide
CID 57177271
(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide
CID 101106441
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide (CID 134991559) is (2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide is CC(C)(C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](/N=C\c1ccccc1P(c1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide?
The InChIKey is AYPMNNDSALCPLV-AJRWNJQASA-N. The full InChI is InChI=1S/C42H52N3O3P/c1-40(2,3)37(39(47)44-35(38(46)45-41(4,5)6)28-30-24-26-32(27-25-30)48-42(7,8)9)43-29-31-18-16-17-23-36(31)49(33-19-12-10-13-20-33)34-21-14-11-15-22-34/h10-27,29,35,37H,28H2,1-9H3,(H,44,47)(H,45,46)/b43-29-/t35-,37+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide?
(2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide has a molecular weight of 677.87 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide is sourced from PubChem (CID 134991559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).