tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate

C28H48N4O5 — CID 67391463

IUPACtert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCN1CCN(C(=O)[C@@H]2C[C@H](N(C(=O)[C@@H]3CCCO3)C3CCC(C)(C)CC3)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H48N4O5/c1-27(2,3)37-26(35)31-19-21(18-22(31)24(33)30-15-13-29(6)14-16-30)32(25(34)23-8-7-17-36-23)20-9-11-28(4,5)12-10-20/h20-23H,7-19H2,1-6H3/t21-,22-,23-/m0/s1
InChIKeyZZNRTEUDZBGEHV-VABKMULXSA-N
MW520.72 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67391463) has the molecular formula C28H48N4O5 and a molecular weight of 520.72 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67391463
Molecular FormulaC28H48N4O5
Molecular Weight520.72 g/mol
Exact Mass520.36
IUPAC Nametert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCN1CCN(C(=O)[C@@H]2C[C@H](N(C(=O)[C@@H]3CCCO3)C3CCC(C)(C)CC3)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H48N4O5/c1-27(2,3)37-26(35)31-19-21(18-22(31)24(33)30-15-13-29(6)14-16-30)32(25(34)23-8-7-17-36-23)20-9-11-28(4,5)12-10-20/h20-23H,7-19H2,1-6H3/t21-,22-,23-/m0/s1
InChIKeyZZNRTEUDZBGEHV-VABKMULXSA-N
XLogP3.11
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 140550951
(2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
CID 46236024
tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 170263821
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate
CID 66970881
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66971194
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66971228
N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
CID 140550949
(2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 46219678
tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66970916
(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 58432585
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66971304
tert-butyl (2S,4R)-4-hydroxy-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 685563

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate (CID 67391463) is tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate is CN1CCN(C(=O)[C@@H]2C[C@H](N(C(=O)[C@@H]3CCCO3)C3CCC(C)(C)CC3)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is ZZNRTEUDZBGEHV-VABKMULXSA-N. The full InChI is InChI=1S/C28H48N4O5/c1-27(2,3)37-26(35)31-19-21(18-22(31)24(33)30-15-13-29(6)14-16-30)32(25(34)23-8-7-17-36-23)20-9-11-28(4,5)12-10-20/h20-23H,7-19H2,1-6H3/t21-,22-,23-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 520.72 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67391463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).