tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H51N5O8S — CID 127033624

About tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 127033624) has the molecular formula C38H51N5O8S and a molecular weight of 737.92 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 127033624
• Molecular Formula: C38H51N5O8S
• Molecular Weight: 737.92 g/mol
• Exact Mass: 737.35
• IUPAC Name: tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C)nc4ccccc34)O2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C38H51N5O8S/c1-10-23-19-38(23,32(46)42-52(48,49)36(9)17-18-36)41-30(44)27-20-37(16-15-25-24-13-11-12-14-26(24)39-22(2)28(25)50-37)21-43(27)31(45)29(34(3,4)5)40-33(47)51-35(6,7)8/h10-14,23,27,29H,1,15-21H2,2-9H3,(H,40,47)(H,41,44)(H,42,46)/t23-,27+,29-,37-,38-/m1/s1
• InChIKey: IBHJUUGEQZOQPH-DHIHPGSNSA-N
• XLogP: 4.21
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.92
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 127033624) is tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C)nc4ccccc34)O2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IBHJUUGEQZOQPH-DHIHPGSNSA-N. The full InChI is InChI=1S/C38H51N5O8S/c1-10-23-19-38(23,32(46)42-52(48,49)36(9)17-18-36)41-30(44)27-20-37(16-15-25-24-13-11-12-14-26(24)39-22(2)28(25)50-37)21-43(27)31(45)29(34(3,4)5)40-33(47)51-35(6,7)8/h10-14,23,27,29H,1,15-21H2,2-9H3,(H,40,47)(H,41,44)(H,42,46)/t23-,27+,29-,37-,38-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 737.92 g/mol, XLogP of 4.21, 8 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)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127033624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).