(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide

C15H23BrF2N4O3 — CID 175856098

IUPAC(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide
SMILESBr.NC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1NC[C@@H]2CC(F)(F)C[C@@H]21
InChIInChI=1S/C15H22F2N4O3.BrH/c16-15(17)4-8-6-20-11(9(8)5-15)14(24)21-10(12(18)22)3-7-1-2-19-13(7)23;/h7-11,20H,1-6H2,(H2,18,22)(H,19,23)(H,21,24);1H/t7-,8-,9-,10-,11-;/m0./s1
InChIKeyMQGNYUXNKURGTL-WOINJNGCSA-N
MW425.27 g/mol
LogP-0.31
Rot. Bonds5

About (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide

(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide (PubChem CID 175856098) has the molecular formula C15H23BrF2N4O3 and a molecular weight of 425.27 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide
PubChem CID175856098
Molecular FormulaC15H23BrF2N4O3
Molecular Weight425.27 g/mol
Exact Mass424.09
IUPAC Name(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide
SMILESBr.NC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1NC[C@@H]2CC(F)(F)C[C@@H]21
InChIInChI=1S/C15H22F2N4O3.BrH/c16-15(17)4-8-6-20-11(9(8)5-15)14(24)21-10(12(18)22)3-7-1-2-19-13(7)23;/h7-11,20H,1-6H2,(H2,18,22)(H,19,23)(H,21,24);1H/t7-,8-,9-,10-,11-;/m0./s1
InChIKeyMQGNYUXNKURGTL-WOINJNGCSA-N
XLogP-0.31
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide?
The IUPAC name of (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide (CID 175856098) is (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide.
What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide?
The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide is Br.NC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1NC[C@@H]2CC(F)(F)C[C@@H]21.
What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide?
The InChIKey is MQGNYUXNKURGTL-WOINJNGCSA-N. The full InChI is InChI=1S/C15H22F2N4O3.BrH/c16-15(17)4-8-6-20-11(9(8)5-15)14(24)21-10(12(18)22)3-7-1-2-19-13(7)23;/h7-11,20H,1-6H2,(H2,18,22)(H,19,23)(H,21,24);1H/t7-,8-,9-,10-,11-;/m0./s1.
What are the key properties of (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide?
(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide has a molecular weight of 425.27 g/mol, XLogP of -0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide is sourced from PubChem (CID 175856098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).