2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine

C24H38F2N6O3S — CID 10673722

About 2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine

2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine (PubChem CID 10673722) has the molecular formula C24H38F2N6O3S and a molecular weight of 528.67 g/mol. Its IUPAC name is 2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine
• PubChem CID: 10673722
• Molecular Formula: C24H38F2N6O3S
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.27
• IUPAC Name: 2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine
• SMILES: CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC(CC(F)F)CC2)C1
• InChI: InChI=1S/C24H38F2N6O3S/c1-24(2)14-17-5-3-7-19(21(17)30-15-24)36(34,35)31-18(6-4-10-29-23(27)28)22(33)32-11-8-16(9-12-32)13-20(25)26/h3,5,7,16,18,20,30-31H,4,6,8-15H2,1-2H3,(H4,27,28,29)/t18-/m0/s1
• InChIKey: MEKRRTVQTNWFTP-SFHVURJKSA-N
• XLogP: 2.28
• TPSA: 142.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine?

The IUPAC name of 2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine (CID 10673722) is 2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine.

What is the SMILES notation for 2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine?

The canonical SMILES for 2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine is CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC(CC(F)F)CC2)C1.

What is the InChIKey of 2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine?

The InChIKey is MEKRRTVQTNWFTP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H38F2N6O3S/c1-24(2)14-17-5-3-7-19(21(17)30-15-24)36(34,35)31-18(6-4-10-29-23(27)28)22(33)32-11-8-16(9-12-32)13-20(25)26/h3,5,7,16,18,20,30-31H,4,6,8-15H2,1-2H3,(H4,27,28,29)/t18-/m0/s1.

What are the key properties of 2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine?

2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine has a molecular weight of 528.67 g/mol, XLogP of 2.28, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine is sourced from PubChem (CID 10673722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).