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]-propylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate

C30H46F3N3O5S — CID 66591115

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]-propylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCCCN(C(=O)[C@H](CC(C)(C)C)N(C)C(=O)OC(C)(C)C)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C30H46F3N3O5S/c1-9-16-36(26(37)25(17-28(2,3)4)34(8)27(38)41-29(5,6)7)24-15-10-20-18-35(19-23(20)24)42(39,40)22-13-11-21(12-14-22)30(31,32)33/h11-14,20,23-25H,9-10,15-19H2,1-8H3/t20-,23+,24+,25+/m1/s1
InChIKeyNVQRCWJBUWXJAW-OCFYOKIWSA-N
MW617.78 g/mol
LogP6.01
Rot. Bonds8

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]-propylamino]-4,4-dimethyl-1-oxopentan-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]-propylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 66591115) has the molecular formula C30H46F3N3O5S and a molecular weight of 617.78 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]-propylamino]-4,4-dimethyl-1-oxopentan-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]-propylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID66591115
Molecular FormulaC30H46F3N3O5S
Molecular Weight617.78 g/mol
Exact Mass617.31
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]-propylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCCCN(C(=O)[C@H](CC(C)(C)C)N(C)C(=O)OC(C)(C)C)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C30H46F3N3O5S/c1-9-16-36(26(37)25(17-28(2,3)4)34(8)27(38)41-29(5,6)7)24-15-10-20-18-35(19-23(20)24)42(39,40)22-13-11-21(12-14-22)30(31,32)33/h11-14,20,23-25H,9-10,15-19H2,1-8H3/t20-,23+,24+,25+/m1/s1
InChIKeyNVQRCWJBUWXJAW-OCFYOKIWSA-N
XLogP6.01
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 56.01
H-Bond Donors ≤ 50
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]-propylamino]-4,4-dimethyl-1-oxopentan-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]-propylamino]-4,4-dimethyl-1-oxopentan-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]-propylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 66591115) 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]-propylamino]-4,4-dimethyl-1-oxopentan-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]-propylamino]-4,4-dimethyl-1-oxopentan-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]-propylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate is CCCN(C(=O)[C@H](CC(C)(C)C)N(C)C(=O)OC(C)(C)C)[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]-propylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is NVQRCWJBUWXJAW-OCFYOKIWSA-N. The full InChI is InChI=1S/C30H46F3N3O5S/c1-9-16-36(26(37)25(17-28(2,3)4)34(8)27(38)41-29(5,6)7)24-15-10-20-18-35(19-23(20)24)42(39,40)22-13-11-21(12-14-22)30(31,32)33/h11-14,20,23-25H,9-10,15-19H2,1-8H3/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]-propylamino]-4,4-dimethyl-1-oxopentan-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]-propylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 617.78 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 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]-propylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 66591115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).