(3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C23H29F6N5O5 — CID 167338841

IUPAC(3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC[C@@H](OC(F)(F)F)C(NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2C1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O
InChIInChI=1S/C23H29F6N5O5/c1-11(39-23(27,28)29)16(33-21(38)22(24,25)26)20(37)34-10-13-4-2-6-15(13)17(34)19(36)32-14(9-30)8-12-5-3-7-31-18(12)35/h11-17H,2-8,10H2,1H3,(H,31,35)(H,32,36)(H,33,38)/t11-,12+,13+,14+,15+,16?,17?/m1/s1
InChIKeyQMTJYVZGZKRIHK-ZYISFLFSSA-N
MW569.50 g/mol
LogP1.51
Rot. Bonds8

About (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 167338841) has the molecular formula C23H29F6N5O5 and a molecular weight of 569.50 g/mol. Its IUPAC name is (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID167338841
Molecular FormulaC23H29F6N5O5
Molecular Weight569.50 g/mol
Exact Mass569.21
IUPAC Name(3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC[C@@H](OC(F)(F)F)C(NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2C1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O
InChIInChI=1S/C23H29F6N5O5/c1-11(39-23(27,28)29)16(33-21(38)22(24,25)26)20(37)34-10-13-4-2-6-15(13)17(34)19(36)32-14(9-30)8-12-5-3-7-31-18(12)35/h11-17H,2-8,10H2,1H3,(H,31,35)(H,32,36)(H,33,38)/t11-,12+,13+,14+,15+,16?,17?/m1/s1
InChIKeyQMTJYVZGZKRIHK-ZYISFLFSSA-N
XLogP1.51
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 167338841) is (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C[C@@H](OC(F)(F)F)C(NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2C1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.
What is the InChIKey of (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is QMTJYVZGZKRIHK-ZYISFLFSSA-N. The full InChI is InChI=1S/C23H29F6N5O5/c1-11(39-23(27,28)29)16(33-21(38)22(24,25)26)20(37)34-10-13-4-2-6-15(13)17(34)19(36)32-14(9-30)8-12-5-3-7-31-18(12)35/h11-17H,2-8,10H2,1H3,(H,31,35)(H,32,36)(H,33,38)/t11-,12+,13+,14+,15+,16?,17?/m1/s1.
What are the key properties of (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 569.50 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 167338841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).