tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate

C32H36N2O5 — CID 154717954

IUPACtert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate
SMILESCOc1ccc(N2C(C(=O)OC(C)(C)C)=C[C@H](c3ccccc3)[C@@H](C)[C@@H]2NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C32H36N2O5/c1-22-27(24-14-10-7-11-15-24)20-28(30(35)39-32(2,3)4)34(25-16-18-26(37-5)19-17-25)29(22)33-31(36)38-21-23-12-8-6-9-13-23/h6-20,22,27,29H,21H2,1-5H3,(H,33,36)/t22-,27+,29-/m1/s1
InChIKeyJLVJQLFSUWTREJ-KBKXWFDOSA-N
MW528.65 g/mol
LogP6.41
Rot. Bonds7

About tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate

tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate (PubChem CID 154717954) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate
PubChem CID154717954
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Nametert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate
SMILESCOc1ccc(N2C(C(=O)OC(C)(C)C)=C[C@H](c3ccccc3)[C@@H](C)[C@@H]2NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C32H36N2O5/c1-22-27(24-14-10-7-11-15-24)20-28(30(35)39-32(2,3)4)34(25-16-18-26(37-5)19-17-25)29(22)33-31(36)38-21-23-12-8-6-9-13-23/h6-20,22,27,29H,21H2,1-5H3,(H,33,36)/t22-,27+,29-/m1/s1
InChIKeyJLVJQLFSUWTREJ-KBKXWFDOSA-N
XLogP6.41
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate
CID 102124874
tert-butyl N-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-(2-phenylethyl)azetidin-3-yl]carbamate
CID 10715774
tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 54750460
tert-butyl N-[1,3-bis(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]carbamate
CID 175099449
(4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-chloroprop-1-enyl]-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67583112
benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 71535204
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
benzyl N-[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]carbamate
CID 154897684
benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 118673216
methyl 2-methyl-2-[(2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]oxypropanoate
CID 86744081
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate (CID 154717954) is tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate is COc1ccc(N2C(C(=O)OC(C)(C)C)=C[C@H](c3ccccc3)[C@@H](C)[C@@H]2NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate?
The InChIKey is JLVJQLFSUWTREJ-KBKXWFDOSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-22-27(24-14-10-7-11-15-24)20-28(30(35)39-32(2,3)4)34(25-16-18-26(37-5)19-17-25)29(22)33-31(36)38-21-23-12-8-6-9-13-23/h6-20,22,27,29H,21H2,1-5H3,(H,33,36)/t22-,27+,29-/m1/s1.
What are the key properties of tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate?
tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate is sourced from PubChem (CID 154717954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).