tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate

C33H36N4O4 — CID 59706147

IUPACtert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](c1ccccc1)C(O)(c1cccnc1)c1cccnc1
InChIInChI=1S/C33H36N4O4/c1-32(2,3)41-31(39)36-28(19-18-24-12-6-4-7-13-24)30(38)37-29(25-14-8-5-9-15-25)33(40,26-16-10-20-34-22-26)27-17-11-21-35-23-27/h4-17,20-23,28-29,40H,18-19H2,1-3H3,(H,36,39)(H,37,38)/t28-,29+/m0/s1
InChIKeyPOXUIWGCUTWQKS-URLMMPGGSA-N
MW552.68 g/mol
LogP5.10
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 59706147) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID59706147
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Nametert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](c1ccccc1)C(O)(c1cccnc1)c1cccnc1
InChIInChI=1S/C33H36N4O4/c1-32(2,3)41-31(39)36-28(19-18-24-12-6-4-7-13-24)30(38)37-29(25-14-8-5-9-15-25)33(40,26-16-10-20-34-22-26)27-17-11-21-35-23-27/h4-17,20-23,28-29,40H,18-19H2,1-3H3,(H,36,39)(H,37,38)/t28-,29+/m0/s1
InChIKeyPOXUIWGCUTWQKS-URLMMPGGSA-N
XLogP5.10
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 70796481
methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate
CID 59706143
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
N-[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]-2-phenylmethoxyacetamide
CID 57425636
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]acetamide
CID 87216450
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
CID 175125515
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
N-[(1R)-1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]-4-phenylbutanamide
CID 57425638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 59706147) is tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](c1ccccc1)C(O)(c1cccnc1)c1cccnc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is POXUIWGCUTWQKS-URLMMPGGSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-32(2,3)41-31(39)36-28(19-18-24-12-6-4-7-13-24)30(38)37-29(25-14-8-5-9-15-25)33(40,26-16-10-20-34-22-26)27-17-11-21-35-23-27/h4-17,20-23,28-29,40H,18-19H2,1-3H3,(H,36,39)(H,37,38)/t28-,29+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 552.68 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59706147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).