methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate

C25H41F2N3O6 — CID 58699789

IUPACmethyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C25H41F2N3O6/c1-23(2,3)18(20(32)30-14-25(26,27)13-16(30)21(33)35-7)29-19(31)17(15-11-9-8-10-12-15)28-22(34)36-24(4,5)6/h15-18H,8-14H2,1-7H3,(H,28,34)(H,29,31)/t16-,17-,18+/m0/s1
InChIKeyBRXKUTVFWOEQQF-OKZBNKHCSA-N
MW517.61 g/mol
LogP3.40
Rot. Bonds6

About methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 58699789) has the molecular formula C25H41F2N3O6 and a molecular weight of 517.61 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID58699789
Molecular FormulaC25H41F2N3O6
Molecular Weight517.61 g/mol
Exact Mass517.30
IUPAC Namemethyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C25H41F2N3O6/c1-23(2,3)18(20(32)30-14-25(26,27)13-16(30)21(33)35-7)29-19(31)17(15-11-9-8-10-12-15)28-22(34)36-24(4,5)6/h15-18H,8-14H2,1-7H3,(H,28,34)(H,29,31)/t16-,17-,18+/m0/s1
InChIKeyBRXKUTVFWOEQQF-OKZBNKHCSA-N
XLogP3.40
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate with MolForge

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Related Compounds

Methyl (S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3-cyclohexylpropanamido)-3-((S)-2-oxopyrrolidin-3-yl)propanoate
CID 11844234
methyl (1R,2S,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 57841906
(1R,2S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 57842258
methyl (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58263159
(1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 58263259
(3S)-8,8-difluoro-2-{N-[(methyloxy)carbonyl]-L-valyl}-2-azaspiro[4.5]decane-3-carboxylic acid
CID 58313132
methyl (1R,2S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58604869
methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate
CID 58605380
(1R,2S,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 58605984
methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58908359
(5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 58908565
methyl (1R,2S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58984345

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate (CID 58699789) is methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(C)(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is BRXKUTVFWOEQQF-OKZBNKHCSA-N. The full InChI is InChI=1S/C25H41F2N3O6/c1-23(2,3)18(20(32)30-14-25(26,27)13-16(30)21(33)35-7)29-19(31)17(15-11-9-8-10-12-15)28-22(34)36-24(4,5)6/h15-18H,8-14H2,1-7H3,(H,28,34)(H,29,31)/t16-,17-,18+/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 58699789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).