tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate

C35H48N4O4 — CID 156892918

IUPACtert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]2[C@@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
InChIInChI=1S/C35H48N4O4/c1-34(2,3)25-15-17-27(18-16-25)39(29(23-11-10-20-36-21-23)31(40)37-26-12-8-7-9-13-26)32(41)30-28-19-14-24(28)22-38(30)33(42)43-35(4,5)6/h10-11,15-18,20-21,24,26,28-30H,7-9,12-14,19,22H2,1-6H3,(H,37,40)/t24-,28-,29?,30+/m0/s1
InChIKeyXPBSZPNOJZEQQU-YAFQKESUSA-N
MW588.79 g/mol
LogP6.55
Rot. Bonds6

About tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate

tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 156892918) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID156892918
Molecular FormulaC35H48N4O4
Molecular Weight588.79 g/mol
Exact Mass588.37
IUPAC Nametert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]2[C@@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
InChIInChI=1S/C35H48N4O4/c1-34(2,3)25-15-17-27(18-16-25)39(29(23-11-10-20-36-21-23)31(40)37-26-12-8-7-9-13-26)32(41)30-28-19-14-24(28)22-38(30)33(42)43-35(4,5)6/h10-11,15-18,20-21,24,26,28-30H,7-9,12-14,19,22H2,1-6H3,(H,37,40)/t24-,28-,29?,30+/m0/s1
InChIKeyXPBSZPNOJZEQQU-YAFQKESUSA-N
XLogP6.55
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-(hydroxymethyl)azetidine-1-carboxylate
CID 156893141
tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 156893419
tert-butyl (3S)-3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate
CID 156893892
tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate
CID 156894572
tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate
CID 156893911
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide
CID 156893029
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
CID 156893524
tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 156893130
(3S,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3,4-dihydroxypyrrolidine-2-carboxamide
CID 166040324
tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate
CID 166040422
(2R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-oxopyrrolidine-2-carboxamide
CID 166040529
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894015

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 156892918) is tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]2[C@@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1.
What is the InChIKey of tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is XPBSZPNOJZEQQU-YAFQKESUSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-34(2,3)25-15-17-27(18-16-25)39(29(23-11-10-20-36-21-23)31(40)37-26-12-8-7-9-13-26)32(41)30-28-19-14-24(28)22-38(30)33(42)43-35(4,5)6/h10-11,15-18,20-21,24,26,28-30H,7-9,12-14,19,22H2,1-6H3,(H,37,40)/t24-,28-,29?,30+/m0/s1.
What are the key properties of tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate?
tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 588.79 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 156892918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).