cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol

C42H61N5O8S — CID 144570677

About cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol

cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol (PubChem CID 144570677) has the molecular formula C42H61N5O8S and a molecular weight of 796.04 g/mol. Its IUPAC name is cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol.

Molecular Properties

• Compound Name: cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol
• PubChem CID: 144570677
• Molecular Formula: C42H61N5O8S
• Molecular Weight: 796.04 g/mol
• Exact Mass: 795.42
• IUPAC Name: cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol
• SMILES: CCCCC/C=C\CC(NC(=O)C1C[C@]2(CCc3c(c(CC)nc4ccc(OC)cc34)O2)CN1C(=O)CNC(=O)OC1CCCC1)C(=O)NSC1(C)CC1.CO
• InChI: InChI=1S/C41H57N5O7S.CH4O/c1-5-7-8-9-10-11-16-33(37(48)45-54-40(3)21-22-40)44-38(49)34-24-41(26-46(34)35(47)25-42-39(50)52-27-14-12-13-15-27)20-19-29-30-23-28(51-4)17-18-32(30)43-31(6-2)36(29)53-41;1-2/h10-11,17-18,23,27,33-34H,5-9,12-16,19-22,24-26H2,1-4H3,(H,42,50)(H,44,49)(H,45,48);2H,1H3/b11-10-;/t33?,34?,41-;/m1./s1
• InChIKey: YRYNOXKDNWFGIK-HETOMKOUSA-N
• XLogP: 6.08
• TPSA: 168.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.04
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol?

The IUPAC name of cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol (CID 144570677) is cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol.

What is the SMILES notation for cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol?

The canonical SMILES for cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol is CCCCC/C=C\CC(NC(=O)C1C[C@]2(CCc3c(c(CC)nc4ccc(OC)cc34)O2)CN1C(=O)CNC(=O)OC1CCCC1)C(=O)NSC1(C)CC1.CO.

What is the InChIKey of cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol?

The InChIKey is YRYNOXKDNWFGIK-HETOMKOUSA-N. The full InChI is InChI=1S/C41H57N5O7S.CH4O/c1-5-7-8-9-10-11-16-33(37(48)45-54-40(3)21-22-40)44-38(49)34-24-41(26-46(34)35(47)25-42-39(50)52-27-14-12-13-15-27)20-19-29-30-23-28(51-4)17-18-32(30)43-31(6-2)36(29)53-41;1-2/h10-11,17-18,23,27,33-34H,5-9,12-16,19-22,24-26H2,1-4H3,(H,42,50)(H,44,49)(H,45,48);2H,1H3/b11-10-;/t33?,34?,41-;/m1./s1.

What are the key properties of cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol?

cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol has a molecular weight of 796.04 g/mol, XLogP of 6.08, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol is sourced from PubChem (CID 144570677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).