tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid

C43H69N5O8S — CID 67299416

About tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid

tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid (PubChem CID 67299416) has the molecular formula C43H69N5O8S and a molecular weight of 816.12 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid
• PubChem CID: 67299416
• Molecular Formula: C43H69N5O8S
• Molecular Weight: 816.12 g/mol
• Exact Mass: 815.49
• IUPAC Name: tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](C1CCCCC1)N(C(=O)O)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(CCC)CC1
• InChI: InChI=1S/C43H69N5O8S/c1-11-19-40(22-23-40)57(55,56)46-35(52)43(24-28(43)12-2)45-32(49)29-25-42(39(9,10)41(42)20-16-21-41)26-47(29)34(51)31(37(3,4)5)44-33(50)30(27-17-14-13-15-18-27)48(36(53)54)38(6,7)8/h12,27-31H,2,11,13-26H2,1,3-10H3,(H,44,50)(H,45,49)(H,46,52)(H,53,54)/t28-,29+,30+,31-,42-,43-/m1/s1
• InChIKey: CTWZJFKGGUPJAZ-BFOKOGIVSA-N
• XLogP: 5.88
• TPSA: 182.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.12
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid?

The IUPAC name of tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid (CID 67299416) is tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](C1CCCCC1)N(C(=O)O)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(CCC)CC1.

What is the InChIKey of tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid?

The InChIKey is CTWZJFKGGUPJAZ-BFOKOGIVSA-N. The full InChI is InChI=1S/C43H69N5O8S/c1-11-19-40(22-23-40)57(55,56)46-35(52)43(24-28(43)12-2)45-32(49)29-25-42(39(9,10)41(42)20-16-21-41)26-47(29)34(51)31(37(3,4)5)44-33(50)30(27-17-14-13-15-18-27)48(36(53)54)38(6,7)8/h12,27-31H,2,11,13-26H2,1,3-10H3,(H,44,50)(H,45,49)(H,46,52)(H,53,54)/t28-,29+,30+,31-,42-,43-/m1/s1.

What are the key properties of tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid?

tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid has a molecular weight of 816.12 g/mol, XLogP of 5.88, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 67299416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).