[(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid

C27H39ClF3N3O5S — CID 66591015

IUPAC[(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H](CC(C)(C)CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@@H]21
InChIInChI=1S/C27H39ClF3N3O5S/c1-25(2,3)15-26(4,5)12-21(33(6)24(36)37)23(35)32-20-9-7-16-13-34(14-18(16)20)40(38,39)22-10-8-17(11-19(22)28)27(29,30)31/h8,10-11,16,18,20-21H,7,9,12-15H2,1-6H3,(H,32,35)(H,36,37)/t16-,18+,20+,21+/m1/s1
InChIKeyXYIILLKVPVUKCS-LGYWMIHWSA-N
MW610.14 g/mol
LogP5.70
Rot. Bonds8

About [(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid

[(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid (PubChem CID 66591015) has the molecular formula C27H39ClF3N3O5S and a molecular weight of 610.14 g/mol. Its IUPAC name is [(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid
PubChem CID66591015
Molecular FormulaC27H39ClF3N3O5S
Molecular Weight610.14 g/mol
Exact Mass609.23
IUPAC Name[(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H](CC(C)(C)CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@@H]21
InChIInChI=1S/C27H39ClF3N3O5S/c1-25(2,3)15-26(4,5)12-21(33(6)24(36)37)23(35)32-20-9-7-16-13-34(14-18(16)20)40(38,39)22-10-8-17(11-19(22)28)27(29,30)31/h8,10-11,16,18,20-21H,7,9,12-15H2,1-6H3,(H,32,35)(H,36,37)/t16-,18+,20+,21+/m1/s1
InChIKeyXYIILLKVPVUKCS-LGYWMIHWSA-N
XLogP5.70
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.14
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid (CID 66591015) is [(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@@H](CC(C)(C)CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@@H]21.
What is the InChIKey of [(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
The InChIKey is XYIILLKVPVUKCS-LGYWMIHWSA-N. The full InChI is InChI=1S/C27H39ClF3N3O5S/c1-25(2,3)15-26(4,5)12-21(33(6)24(36)37)23(35)32-20-9-7-16-13-34(14-18(16)20)40(38,39)22-10-8-17(11-19(22)28)27(29,30)31/h8,10-11,16,18,20-21H,7,9,12-15H2,1-6H3,(H,32,35)(H,36,37)/t16-,18+,20+,21+/m1/s1.
What are the key properties of [(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid has a molecular weight of 610.14 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66591015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).