tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

C31H39F3N4O4S — CID 46886508

IUPACtert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCSc1ccc(CN[C@@H]2CCCC[C@@H]2N2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3NC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C31H39F3N4O4S/c1-30(2,3)42-29(41)37-23-14-11-20(31(32,33)34)17-22(23)27(39)36-25-15-16-38(28(25)40)26-8-6-5-7-24(26)35-18-19-9-12-21(43-4)13-10-19/h9-14,17,24-26,35H,5-8,15-16,18H2,1-4H3,(H,36,39)(H,37,41)/t24-,25+,26+/m1/s1
InChIKeyTYQZZRQBYYICKJ-ZNZIZOMTSA-N
MW620.74 g/mol
LogP6.21
Rot. Bonds8

About tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 46886508) has the molecular formula C31H39F3N4O4S and a molecular weight of 620.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID46886508
Molecular FormulaC31H39F3N4O4S
Molecular Weight620.74 g/mol
Exact Mass620.26
IUPAC Nametert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCSc1ccc(CN[C@@H]2CCCC[C@@H]2N2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3NC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C31H39F3N4O4S/c1-30(2,3)42-29(41)37-23-14-11-20(31(32,33)34)17-22(23)27(39)36-25-15-16-38(28(25)40)26-8-6-5-7-24(26)35-18-19-9-12-21(43-4)13-10-19/h9-14,17,24-26,35H,5-8,15-16,18H2,1-4H3,(H,36,39)(H,37,41)/t24-,25+,26+/m1/s1
InChIKeyTYQZZRQBYYICKJ-ZNZIZOMTSA-N
XLogP6.21
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (CID 46886508) is tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is CSc1ccc(CN[C@@H]2CCCC[C@@H]2N2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3NC(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is TYQZZRQBYYICKJ-ZNZIZOMTSA-N. The full InChI is InChI=1S/C31H39F3N4O4S/c1-30(2,3)42-29(41)37-23-14-11-20(31(32,33)34)17-22(23)27(39)36-25-15-16-38(28(25)40)26-8-6-5-7-24(26)35-18-19-9-12-21(43-4)13-10-19/h9-14,17,24-26,35H,5-8,15-16,18H2,1-4H3,(H,36,39)(H,37,41)/t24-,25+,26+/m1/s1.
What are the key properties of tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 620.74 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3S)-1-[(1S,2R)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 46886508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).