tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate

C29H42F3N3O5S — CID 66591209

IUPACtert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C29H42F3N3O5S/c1-28(2,3)40-27(37)34(4)25(16-19-8-6-5-7-9-19)26(36)33-24-15-10-20-17-35(18-23(20)24)41(38,39)22-13-11-21(12-14-22)29(30,31)32/h11-14,19-20,23-25H,5-10,15-18H2,1-4H3,(H,33,36)/t20-,23+,24+,25+/m1/s1
InChIKeyJNMQDAWOQUQJCI-OCFYOKIWSA-N
MW601.73 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 66591209) has the molecular formula C29H42F3N3O5S and a molecular weight of 601.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID66591209
Molecular FormulaC29H42F3N3O5S
Molecular Weight601.73 g/mol
Exact Mass601.28
IUPAC Nametert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C29H42F3N3O5S/c1-28(2,3)40-27(37)34(4)25(16-19-8-6-5-7-9-19)26(36)33-24-15-10-20-17-35(18-23(20)24)41(38,39)22-13-11-21(12-14-22)29(30,31)32/h11-14,19-20,23-25H,5-10,15-18H2,1-4H3,(H,33,36)/t20-,23+,24+,25+/m1/s1
InChIKeyJNMQDAWOQUQJCI-OCFYOKIWSA-N
XLogP5.43
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate (CID 66591209) is tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is JNMQDAWOQUQJCI-OCFYOKIWSA-N. The full InChI is InChI=1S/C29H42F3N3O5S/c1-28(2,3)40-27(37)34(4)25(16-19-8-6-5-7-9-19)26(36)33-24-15-10-20-17-35(18-23(20)24)41(38,39)22-13-11-21(12-14-22)29(30,31)32/h11-14,19-20,23-25H,5-10,15-18H2,1-4H3,(H,33,36)/t20-,23+,24+,25+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 601.73 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 66591209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).