(2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide

C42H67N7O7S2 — CID 59533211

About (2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide

(2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide (PubChem CID 59533211) has the molecular formula C42H67N7O7S2 and a molecular weight of 846.17 g/mol. Its IUPAC name is (2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide
• PubChem CID: 59533211
• Molecular Formula: C42H67N7O7S2
• Molecular Weight: 846.17 g/mol
• Exact Mass: 845.45
• IUPAC Name: (2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1SCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C42H67N7O7S2/c1-8-28-24-42(28,37(54)46-58(55,56)48-20-13-14-21-48)45-32(50)29-25-41(39(6,7)40(41)18-15-19-40)26-49(29)35(53)31(38(3,4)5)44-33(51)30(27-16-11-10-12-17-27)43-34(52)36-47(9-2)22-23-57-36/h8,27-31,36H,1,9-26H2,2-7H3,(H,43,52)(H,44,51)(H,45,50)(H,46,54)/t28-,29+,30?,31-,36+,41-,42-/m1/s1
• InChIKey: GZMVTKDVGHBZSO-USGGWVBISA-N
• XLogP: 3.29
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	846.17
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
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 (2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide (CID 59533211) is (2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1SCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1.

What is the InChIKey of (2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide?

The InChIKey is GZMVTKDVGHBZSO-USGGWVBISA-N. The full InChI is InChI=1S/C42H67N7O7S2/c1-8-28-24-42(28,37(54)46-58(55,56)48-20-13-14-21-48)45-32(50)29-25-41(39(6,7)40(41)18-15-19-40)26-49(29)35(53)31(38(3,4)5)44-33(51)30(27-16-11-10-12-17-27)43-34(52)36-47(9-2)22-23-57-36/h8,27-31,36H,1,9-26H2,2-7H3,(H,43,52)(H,44,51)(H,45,50)(H,46,54)/t28-,29+,30?,31-,36+,41-,42-/m1/s1.

What are the key properties of (2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide?

(2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide has a molecular weight of 846.17 g/mol, XLogP of 3.29, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-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]-3-ethyl-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 59533211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).