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

C23H30F5N5O5 — CID 167338818

IUPAC(3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC[C@@H](OC(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/C23H30F5N5O5/c1-11(38-22(24)25)16(32-21(37)23(26,27)28)20(36)33-10-13-4-2-6-15(13)17(33)19(35)31-14(9-29)8-12-5-3-7-30-18(12)34/h11-17,22H,2-8,10H2,1H3,(H,30,34)(H,31,35)(H,32,37)/t11-,12+,13+,14+,15+,16?,17?/m1/s1
InChIKeyXDNVEKHDHQNIIO-ZYISFLFSSA-N
MW551.51 g/mol
LogP1.21
Rot. Bonds9

About (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 167338818) has the molecular formula C23H30F5N5O5 and a molecular weight of 551.51 g/mol. Its IUPAC name is (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID167338818
Molecular FormulaC23H30F5N5O5
Molecular Weight551.51 g/mol
Exact Mass551.22
IUPAC Name(3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC[C@@H](OC(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/C23H30F5N5O5/c1-11(38-22(24)25)16(32-21(37)23(26,27)28)20(36)33-10-13-4-2-6-15(13)17(33)19(35)31-14(9-29)8-12-5-3-7-30-18(12)34/h11-17,22H,2-8,10H2,1H3,(H,30,34)(H,31,35)(H,32,37)/t11-,12+,13+,14+,15+,16?,17?/m1/s1
InChIKeyXDNVEKHDHQNIIO-ZYISFLFSSA-N
XLogP1.21
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.51
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 167338818) is (3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C[C@@H](OC(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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is XDNVEKHDHQNIIO-ZYISFLFSSA-N. The full InChI is InChI=1S/C23H30F5N5O5/c1-11(38-22(24)25)16(32-21(37)23(26,27)28)20(36)33-10-13-4-2-6-15(13)17(33)19(35)31-14(9-29)8-12-5-3-7-30-18(12)34/h11-17,22H,2-8,10H2,1H3,(H,30,34)(H,31,35)(H,32,37)/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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 551.51 g/mol, XLogP of 1.21, 9 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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 167338818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).