tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate

C29H32N2O4 — CID 86598802

IUPACtert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CC(Cc2ccc(-c3ccccn3)cc2)C(=O)O1
InChIInChI=1S/C29H32N2O4/c1-29(2,3)35-28(33)31-25(18-20-9-5-4-6-10-20)26-19-23(27(32)34-26)17-21-12-14-22(15-13-21)24-11-7-8-16-30-24/h4-16,23,25-26H,17-19H2,1-3H3,(H,31,33)/t23?,25-,26-/m0/s1
InChIKeyRPBRVWQKRRFNLV-HUASTKEASA-N
MW472.59 g/mol
LogP5.36
Rot. Bonds7

About tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate (PubChem CID 86598802) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate
PubChem CID86598802
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Nametert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CC(Cc2ccc(-c3ccccn3)cc2)C(=O)O1
InChIInChI=1S/C29H32N2O4/c1-29(2,3)35-28(33)31-25(18-20-9-5-4-6-10-20)26-19-23(27(32)34-26)17-21-12-14-22(15-13-21)24-11-7-8-16-30-24/h4-16,23,25-26H,17-19H2,1-3H3,(H,31,33)/t23?,25-,26-/m0/s1
InChIKeyRPBRVWQKRRFNLV-HUASTKEASA-N
XLogP5.36
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-1-[(2R)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 86599576
tert-butyl N-[(1S)-1-[(2R,4R)-5-oxo-4-[[4-(2-phenyl-1,3-dioxolan-2-yl)phenyl]methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 11455549
tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660
ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
CID 10970865
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate
CID 11767086
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
CID 11605032
tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate
CID 100990528
[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid
CID 68793095
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate
CID 15708326

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate (CID 86598802) is tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CC(Cc2ccc(-c3ccccn3)cc2)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate?
The InChIKey is RPBRVWQKRRFNLV-HUASTKEASA-N. The full InChI is InChI=1S/C29H32N2O4/c1-29(2,3)35-28(33)31-25(18-20-9-5-4-6-10-20)26-19-23(27(32)34-26)17-21-12-14-22(15-13-21)24-11-7-8-16-30-24/h4-16,23,25-26H,17-19H2,1-3H3,(H,31,33)/t23?,25-,26-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 86598802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).