prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate

C29H32N2O5 — CID 89344472

IUPACprop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate
SMILESC=C(C)OC(=O)N[C@@](C)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C)c1
InChIInChI=1S/C29H32N2O5/c1-20(2)36-28(34)31-29(4,19-32)27(33)30-25-14-15-26(21(3)18-25)35-17-16-22-10-12-24(13-11-22)23-8-6-5-7-9-23/h5-15,18,32H,1,16-17,19H2,2-4H3,(H,30,33)(H,31,34)/t29-/m0/s1
InChIKeyJPQPULQSOALMIZ-LJAQVGFWSA-N
MW488.58 g/mol
LogP5.23
Rot. Bonds10

About prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate

prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 89344472) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID89344472
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Nameprop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate
SMILESC=C(C)OC(=O)N[C@@](C)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C)c1
InChIInChI=1S/C29H32N2O5/c1-20(2)36-28(34)31-29(4,19-32)27(33)30-25-14-15-26(21(3)18-25)35-17-16-22-10-12-24(13-11-22)23-8-6-5-7-9-23/h5-15,18,32H,1,16-17,19H2,2-4H3,(H,30,33)(H,31,34)/t29-/m0/s1
InChIKeyJPQPULQSOALMIZ-LJAQVGFWSA-N
XLogP5.23
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
CID 91256976
tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate
CID 140581570
2-amino-3-hydroxy-2-methyl-N-(3-methyl-4-octoxyphenyl)propanamide
CID 69265813
tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
CID 71173684
N-(3-methyl-4-propoxyphenyl)propanamide
CID 130460979
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
(2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide
CID 25010369
(2S)-2-amino-N-[3-chloro-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide
CID 25010719
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide
CID 17204640
N-[4-[2-[2-(C-ethyl-N-methylcarbonimidoyl)phenoxy]ethyl]phenyl]-2,2-dimethylpropanamide
CID 123625762
(2S)-2-amino-3-hydroxy-2-methyl-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethoxy]phenyl]propanamide
CID 11518212
2-cyano-N-(4-ethoxy-3-methylphenyl)-2-methylpropanamide
CID 47416651

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate (CID 89344472) is prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate is C=C(C)OC(=O)N[C@@](C)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C)c1.
What is the InChIKey of prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is JPQPULQSOALMIZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-20(2)36-28(34)31-29(4,19-32)27(33)30-25-14-15-26(21(3)18-25)35-17-16-22-10-12-24(13-11-22)23-8-6-5-7-9-23/h5-15,18,32H,1,16-17,19H2,2-4H3,(H,30,33)(H,31,34)/t29-/m0/s1.
What are the key properties of prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate?
prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 488.58 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 89344472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).