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

C23H30F3N5O4 — CID 174069043

IUPAC(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC[C@H]1CNC(=O)[C@@H]1C[C@@H](C#N)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1
InChIInChI=1S/C23H30F3N5O4/c1-11-9-28-19(32)16(11)7-14(8-27)29-20(33)18-15-4-2-3-13(15)10-31(18)21(34)17(12-5-6-12)30-22(35)23(24,25)26/h11-18H,2-7,9-10H2,1H3,(H,28,32)(H,29,33)(H,30,35)/t11-,13-,14-,15-,16+,17-,18-/m0/s1
InChIKeyOMNYLJZWRKADBC-YXVXJUAZSA-N
MW497.52 g/mol
LogP0.85
Rot. Bonds7

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

(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 174069043) has the molecular formula C23H30F3N5O4 and a molecular weight of 497.52 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID174069043
Molecular FormulaC23H30F3N5O4
Molecular Weight497.52 g/mol
Exact Mass497.22
IUPAC Name(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC[C@H]1CNC(=O)[C@@H]1C[C@@H](C#N)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1
InChIInChI=1S/C23H30F3N5O4/c1-11-9-28-19(32)16(11)7-14(8-27)29-20(33)18-15-4-2-3-13(15)10-31(18)21(34)17(12-5-6-12)30-22(35)23(24,25)26/h11-18H,2-7,9-10H2,1H3,(H,28,32)(H,29,33)(H,30,35)/t11-,13-,14-,15-,16+,17-,18-/m0/s1
InChIKeyOMNYLJZWRKADBC-YXVXJUAZSA-N
XLogP0.85
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-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 (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 174069043) is (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C[C@H]1CNC(=O)[C@@H]1C[C@@H](C#N)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1.
What is the InChIKey of (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is OMNYLJZWRKADBC-YXVXJUAZSA-N. The full InChI is InChI=1S/C23H30F3N5O4/c1-11-9-28-19(32)16(11)7-14(8-27)29-20(33)18-15-4-2-3-13(15)10-31(18)21(34)17(12-5-6-12)30-22(35)23(24,25)26/h11-18H,2-7,9-10H2,1H3,(H,28,32)(H,29,33)(H,30,35)/t11-,13-,14-,15-,16+,17-,18-/m0/s1.
What are the key properties of (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 497.52 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 174069043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).