tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C37H41N3O4 — CID 155084817

IUPACtert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(-c2ncc(-c3ccc(C4CCCCC4)cc3)cn2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H41N3O4/c1-37(2,3)44-35(41)33(40-36(42)43-25-27-10-6-4-7-11-27)22-26-14-16-31(17-15-26)34-38-23-32(24-39-34)30-20-18-29(19-21-30)28-12-8-5-9-13-28/h4,6-7,10-11,14-21,23-24,28,33H,5,8-9,12-13,22,25H2,1-3H3,(H,40,42)
InChIKeySNYWRALYDSBMGM-UHFFFAOYSA-N
MW591.75 g/mol
LogP8.04
Rot. Bonds9

About tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 155084817) has the molecular formula C37H41N3O4 and a molecular weight of 591.75 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID155084817
Molecular FormulaC37H41N3O4
Molecular Weight591.75 g/mol
Exact Mass591.31
IUPAC Nametert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(-c2ncc(-c3ccc(C4CCCCC4)cc3)cn2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H41N3O4/c1-37(2,3)44-35(41)33(40-36(42)43-25-27-10-6-4-7-11-27)22-26-14-16-31(17-15-26)34-38-23-32(24-39-34)30-20-18-29(19-21-30)28-12-8-5-9-13-28/h4,6-7,10-11,14-21,23-24,28,33H,5,8-9,12-13,22,25H2,1-3H3,(H,40,42)
InChIKeySNYWRALYDSBMGM-UHFFFAOYSA-N
XLogP8.04
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 145099260
tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate
CID 122447264
tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159149831
tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 57194573
tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 70313085
tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate
CID 122447261
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155588216
tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate
CID 155084869
N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 133126490
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 102009999

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 155084817) is tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(-c2ncc(-c3ccc(C4CCCCC4)cc3)cn2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is SNYWRALYDSBMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O4/c1-37(2,3)44-35(41)33(40-36(42)43-25-27-10-6-4-7-11-27)22-26-14-16-31(17-15-26)34-38-23-32(24-39-34)30-20-18-29(19-21-30)28-12-8-5-9-13-28/h4,6-7,10-11,14-21,23-24,28,33H,5,8-9,12-13,22,25H2,1-3H3,(H,40,42).
What are the key properties of tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 591.75 g/mol, XLogP of 8.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 155084817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).