2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate

C40H53F2N5O8S — CID 149313904

About 2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate

2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate (PubChem CID 149313904) has the molecular formula C40H53F2N5O8S and a molecular weight of 801.95 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
• PubChem CID: 149313904
• Molecular Formula: C40H53F2N5O8S
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.36
• IUPAC Name: 2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
• SMILES: Cc1nc2cc(F)c(F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)NC(C(=O)NS(=O)(=O)C3(C)CC3)[C@@H](C)/C=C\CCCCC[C@H](NC(=O)OCC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C40H53F2N5O8S/c1-23-12-10-8-7-9-11-13-29(44-37(51)54-22-38(3,4)5)36(50)47-21-40(15-14-25-26-18-27(41)28(42)19-30(26)43-24(2)33(25)55-40)20-31(47)34(48)45-32(23)35(49)46-56(52,53)39(6)16-17-39/h10,12,18-19,23,29,31-32H,7-9,11,13-17,20-22H2,1-6H3,(H,44,51)(H,45,48)(H,46,49)/b12-10-/t23-,29-,31-,32?,40+/m0/s1
• InChIKey: XZDHELGWYXAATA-UYYKPZCMSA-N
• XLogP: 5.27
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.95
LogP ≤ 5	5.27
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 2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate (CID 149313904) is 2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate is Cc1nc2cc(F)c(F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)NC(C(=O)NS(=O)(=O)C3(C)CC3)[C@@H](C)/C=C\CCCCC[C@H](NC(=O)OCC(C)(C)C)C(=O)N2C1.

What is the InChIKey of 2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

The InChIKey is XZDHELGWYXAATA-UYYKPZCMSA-N. The full InChI is InChI=1S/C40H53F2N5O8S/c1-23-12-10-8-7-9-11-13-29(44-37(51)54-22-38(3,4)5)36(50)47-21-40(15-14-25-26-18-27(41)28(42)19-30(26)43-24(2)33(25)55-40)20-31(47)34(48)45-32(23)35(49)46-56(52,53)39(6)16-17-39/h10,12,18-19,23,29,31-32H,7-9,11,13-17,20-22H2,1-6H3,(H,44,51)(H,45,48)(H,46,49)/b12-10-/t23-,29-,31-,32?,40+/m0/s1.

What are the key properties of 2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate has a molecular weight of 801.95 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate is sourced from PubChem (CID 149313904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).