tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate

C42H58ClN5O8S — CID 163666730

About tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate (PubChem CID 163666730) has the molecular formula C42H58ClN5O8S and a molecular weight of 828.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate
• PubChem CID: 163666730
• Molecular Formula: C42H58ClN5O8S
• Molecular Weight: 828.47 g/mol
• Exact Mass: 827.37
• IUPAC Name: tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate
• SMILES: C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]2(CCc3c(c(C)nc4ccc(Cl)cc34)O2)C[C@H]1C(=O)N[C@@](C)(C(=O)NS(=O)(=O)C1(C)CC1)[C@@H](C)C=C
• InChI: InChI=1S/C42H58ClN5O8S/c1-10-12-13-14-15-16-32(45-38(52)56-39(5,6)7)36(50)48-25-42(20-19-29-30-23-28(43)17-18-31(30)44-27(4)34(29)55-42)24-33(48)35(49)46-41(9,26(3)11-2)37(51)47-57(53,54)40(8)21-22-40/h10-11,17-18,23,26,32-33H,1-2,12-16,19-22,24-25H2,3-9H3,(H,45,52)(H,46,49)(H,47,51)/t26-,32-,33-,41+,42+/m0/s1
• InChIKey: IZCJXXJMXOHGCK-MMVKUPRLSA-N
• XLogP: 6.59
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.47
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate (CID 163666730) is tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]2(CCc3c(c(C)nc4ccc(Cl)cc34)O2)C[C@H]1C(=O)N[C@@](C)(C(=O)NS(=O)(=O)C1(C)CC1)[C@@H](C)C=C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate?

The InChIKey is IZCJXXJMXOHGCK-MMVKUPRLSA-N. The full InChI is InChI=1S/C42H58ClN5O8S/c1-10-12-13-14-15-16-32(45-38(52)56-39(5,6)7)36(50)48-25-42(20-19-29-30-23-28(43)17-18-31(30)44-27(4)34(29)55-42)24-33(48)35(49)46-41(9,26(3)11-2)37(51)47-57(53,54)40(8)21-22-40/h10-11,17-18,23,26,32-33H,1-2,12-16,19-22,24-25H2,3-9H3,(H,45,52)(H,46,49)(H,47,51)/t26-,32-,33-,41+,42+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 828.47 g/mol, XLogP of 6.59, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 163666730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).