tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate

C43H70N4O8S — CID 159782226

About tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate

tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate (PubChem CID 159782226) has the molecular formula C43H70N4O8S and a molecular weight of 803.12 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate
• PubChem CID: 159782226
• Molecular Formula: C43H70N4O8S
• Molecular Weight: 803.12 g/mol
• Exact Mass: 802.49
• IUPAC Name: tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C43H70N4O8S/c1-10-29-24-41(29,36(51)45-56(53,54)46-21-14-15-22-46)26-33(49)31-25-43(40(8,9)42(43)19-16-20-42)27-47(31)35(50)30(38(2,3)4)23-32(48)34(28-17-12-11-13-18-28)44-37(52)55-39(5,6)7/h28-31,34H,10-27H2,1-9H3,(H,44,52)(H,45,51)/t29-,30-,31+,34+,41-,43-/m1/s1
• InChIKey: FCDDRFQVYOXBGD-SQCQEFJRSA-N
• XLogP: 6.71
• TPSA: 159.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.12
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate (CID 159782226) is tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1.

What is the InChIKey of tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate?

The InChIKey is FCDDRFQVYOXBGD-SQCQEFJRSA-N. The full InChI is InChI=1S/C43H70N4O8S/c1-10-29-24-41(29,36(51)45-56(53,54)46-21-14-15-22-46)26-33(49)31-25-43(40(8,9)42(43)19-16-20-42)27-47(31)35(50)30(38(2,3)4)23-32(48)34(28-17-12-11-13-18-28)44-37(52)55-39(5,6)7/h28-31,34H,10-27H2,1-9H3,(H,44,52)(H,45,51)/t29-,30-,31+,34+,41-,43-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate?

tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate has a molecular weight of 803.12 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate is sourced from PubChem (CID 159782226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).