N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane

C37H57F2N5O5 — CID 142118823

About N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane

N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane (PubChem CID 142118823) has the molecular formula C37H57F2N5O5 and a molecular weight of 689.89 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane
• PubChem CID: 142118823
• Molecular Formula: C37H57F2N5O5
• Molecular Weight: 689.89 g/mol
• Exact Mass: 689.43
• IUPAC Name: N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane
• SMILES: CC.CC(=O)C(C)NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C.CC(F)F.CC[C@H](C)NC=O
• InChI: InChI=1S/C28H36N4O4.C5H11NO.C2H4F2.C2H6/c1-16(17(2)33)30-26(35)23-19-11-8-9-18(19)15-32(23)27(36)24(28(3,4)5)31-25(34)21-13-14-29-22-12-7-6-10-20(21)22;1-3-5(2)6-4-7;1-2(3)4;1-2/h6-7,10,12-14,16,18-19,23-24H,8-9,11,15H2,1-5H3,(H,30,35)(H,31,34);4-5H,3H2,1-2H3,(H,6,7);2H,1H3;1-2H3/t16?,18-,19-,23?,24+;5-;;/m00../s1
• InChIKey: PILNBJYZIOVPGO-NDXINEGPSA-N
• XLogP: 5.93
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.89
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane?

The IUPAC name of N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane (CID 142118823) is N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane.

What is the SMILES notation for N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane?

The canonical SMILES for N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane is CC.CC(=O)C(C)NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C.CC(F)F.CC[C@H](C)NC=O.

What is the InChIKey of N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane?

The InChIKey is PILNBJYZIOVPGO-NDXINEGPSA-N. The full InChI is InChI=1S/C28H36N4O4.C5H11NO.C2H4F2.C2H6/c1-16(17(2)33)30-26(35)23-19-11-8-9-18(19)15-32(23)27(36)24(28(3,4)5)31-25(34)21-13-14-29-22-12-7-6-10-20(21)22;1-3-5(2)6-4-7;1-2(3)4;1-2/h6-7,10,12-14,16,18-19,23-24H,8-9,11,15H2,1-5H3,(H,30,35)(H,31,34);4-5H,3H2,1-2H3,(H,6,7);2H,1H3;1-2H3/t16?,18-,19-,23?,24+;5-;;/m00../s1.

What are the key properties of N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane?

N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane has a molecular weight of 689.89 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6aR)-3-(3-oxobutan-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;N-[(2S)-butan-2-yl]formamide;1,1-difluoroethane;ethane is sourced from PubChem (CID 142118823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).