N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide

C39H47F2N5O5S — CID 162559612

About N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-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)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide (PubChem CID 162559612) has the molecular formula C39H47F2N5O5S and a molecular weight of 735.90 g/mol. Its IUPAC name is N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide
• PubChem CID: 162559612
• Molecular Formula: C39H47F2N5O5S
• Molecular Weight: 735.90 g/mol
• Exact Mass: 735.33
• IUPAC Name: N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide
• SMILES: C[C@H](NC(=O)C(=O)C(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)SCCCC(F)F)c1ccccc1
• InChI: InChI=1S/C39H47F2N5O5S/c1-23(24-12-6-5-7-13-24)43-36(50)32(47)37(52-21-11-18-30(40)41)45-35(49)31-26-16-10-14-25(26)22-46(31)38(51)33(39(2,3)4)44-34(48)28-19-20-42-29-17-9-8-15-27(28)29/h5-9,12-13,15,17,19-20,23,25-26,30-31,33,37H,10-11,14,16,18,21-22H2,1-4H3,(H,43,50)(H,44,48)(H,45,49)/t23-,25-,26-,31-,33+,37?/m0/s1
• InChIKey: BEAKWTFWPZOHOV-IVAZMLPWSA-N
• XLogP: 5.67
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.90
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide?

The IUPAC name of N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide (CID 162559612) is N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide is C[C@H](NC(=O)C(=O)C(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)SCCCC(F)F)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide?

The InChIKey is BEAKWTFWPZOHOV-IVAZMLPWSA-N. The full InChI is InChI=1S/C39H47F2N5O5S/c1-23(24-12-6-5-7-13-24)43-36(50)32(47)37(52-21-11-18-30(40)41)45-35(49)31-26-16-10-14-25(26)22-46(31)38(51)33(39(2,3)4)44-34(48)28-19-20-42-29-17-9-8-15-27(28)29/h5-9,12-13,15,17,19-20,23,25-26,30-31,33,37H,10-11,14,16,18,21-22H2,1-4H3,(H,43,50)(H,44,48)(H,45,49)/t23-,25-,26-,31-,33+,37?/m0/s1.

What are the key properties of N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-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)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide has a molecular weight of 735.90 g/mol, XLogP of 5.67, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 162559612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).