(2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate

C43H58FN5O6S — CID 144570608

About (2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate

(2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate (PubChem CID 144570608) has the molecular formula C43H58FN5O6S and a molecular weight of 792.03 g/mol. Its IUPAC name is (2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate.

Molecular Properties

• Compound Name: (2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate
• PubChem CID: 144570608
• Molecular Formula: C43H58FN5O6S
• Molecular Weight: 792.03 g/mol
• Exact Mass: 791.41
• IUPAC Name: (2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate
• SMILES: CCCCC/C=C\[C@H](C)C(NC(=O)C1C[C@]2(CCc3c(c(C4CC4)nc4c(F)cccc34)O2)CN1C(=O)NC(=O)OC1CCCC1(C)C)C(=O)NSC1(C)CC1
• InChI: InChI=1S/C43H58FN5O6S/c1-6-7-8-9-10-13-26(2)33(38(51)48-56-42(5)22-23-42)46-37(50)31-24-43(25-49(31)39(52)47-40(53)54-32-16-12-20-41(32,3)4)21-19-29-28-14-11-15-30(44)35(28)45-34(27-17-18-27)36(29)55-43/h10-11,13-15,26-27,31-33H,6-9,12,16-25H2,1-5H3,(H,46,50)(H,48,51)(H,47,52,53)/b13-10-/t26-,31?,32?,33?,43+/m0/s1
• InChIKey: OYWKZYTZUFITCV-LQZPKHAVSA-N
• XLogP: 8.39
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.03
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate?

The IUPAC name of (2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate (CID 144570608) is (2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate.

What is the SMILES notation for (2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate?

The canonical SMILES for (2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate is CCCCC/C=C\[C@H](C)C(NC(=O)C1C[C@]2(CCc3c(c(C4CC4)nc4c(F)cccc34)O2)CN1C(=O)NC(=O)OC1CCCC1(C)C)C(=O)NSC1(C)CC1.

What is the InChIKey of (2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate?

The InChIKey is OYWKZYTZUFITCV-LQZPKHAVSA-N. The full InChI is InChI=1S/C43H58FN5O6S/c1-6-7-8-9-10-13-26(2)33(38(51)48-56-42(5)22-23-42)46-37(50)31-24-43(25-49(31)39(52)47-40(53)54-32-16-12-20-41(32,3)4)21-19-29-28-14-11-15-30(44)35(28)45-34(27-17-18-27)36(29)55-43/h10-11,13-15,26-27,31-33H,6-9,12,16-25H2,1-5H3,(H,46,50)(H,48,51)(H,47,52,53)/b13-10-/t26-,31?,32?,33?,43+/m0/s1.

What are the key properties of (2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate?

(2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate has a molecular weight of 792.03 g/mol, XLogP of 8.39, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate is sourced from PubChem (CID 144570608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).