oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

C46H66N6O9S — CID 59551396

About oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 59551396) has the molecular formula C46H66N6O9S and a molecular weight of 879.13 g/mol. Its IUPAC name is oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 59551396
• Molecular Formula: C46H66N6O9S
• Molecular Weight: 879.13 g/mol
• Exact Mass: 878.46
• IUPAC Name: oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC1CCOCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)c1cccc2cc[nH]c12
• InChI: InChI=1S/C46H66N6O9S/c1-7-30-25-46(30,40(56)51-62(58,59)33-16-11-15-29-17-22-47-34(29)33)50-37(53)32-26-45(43(5,6)44(45)20-12-21-44)27-52(32)39(55)36(42(2,3)4)49-38(54)35(28-13-9-8-10-14-28)48-41(57)61-31-18-23-60-24-19-31/h11,15-17,22,28,30-32,35-36,47H,7-10,12-14,18-21,23-27H2,1-6H3,(H,48,57)(H,49,54)(H,50,53)(H,51,56)/t30-,32+,35+,36-,45-,46-/m1/s1
• InChIKey: HJVCROWCIWNMEY-DLPITLJYSA-N
• XLogP: 5.44
• TPSA: 205.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.13
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (CID 59551396) is oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC1CCOCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)c1cccc2cc[nH]c12.

What is the InChIKey of oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is HJVCROWCIWNMEY-DLPITLJYSA-N. The full InChI is InChI=1S/C46H66N6O9S/c1-7-30-25-46(30,40(56)51-62(58,59)33-16-11-15-29-17-22-47-34(29)33)50-37(53)32-26-45(43(5,6)44(45)20-12-21-44)27-52(32)39(55)36(42(2,3)4)49-38(54)35(28-13-9-8-10-14-28)48-41(57)61-31-18-23-60-24-19-31/h11,15-17,22,28,30-32,35-36,47H,7-10,12-14,18-21,23-27H2,1-6H3,(H,48,57)(H,49,54)(H,50,53)(H,51,56)/t30-,32+,35+,36-,45-,46-/m1/s1.

What are the key properties of oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 879.13 g/mol, XLogP of 5.44, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 59551396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).