trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C39H59N3O7S — CID 58363248

About trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58363248) has the molecular formula C39H59N3O7S and a molecular weight of 713.98 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58363248
• Molecular Formula: C39H59N3O7S
• Molecular Weight: 713.98 g/mol
• Exact Mass: 713.41
• IUPAC Name: trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H59N3O7S/c1-8-26-20-37(26,34(47)41-50(48,49)27-15-16-27)22-31(45)29-21-39(36(6,7)38(39)17-12-18-38)23-42(29)33(46)28(35(3,4)5)19-30(44)32(40-24(2)43)25-13-10-9-11-14-25/h8,25-29,32H,1,9-23H2,2-7H3,(H,40,43)(H,41,47)/t26-,28-,29+,32+,37-,39-/m1/s1
• InChIKey: NGZLBWFRZIIUQV-SVPKSSTDSA-N
• XLogP: 5.25
• TPSA: 146.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.98
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
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 trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 58363248) is trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is NGZLBWFRZIIUQV-SVPKSSTDSA-N. The full InChI is InChI=1S/C39H59N3O7S/c1-8-26-20-37(26,34(47)41-50(48,49)27-15-16-27)22-31(45)29-21-39(36(6,7)38(39)17-12-18-38)23-42(29)33(46)28(35(3,4)5)19-30(44)32(40-24(2)43)25-13-10-9-11-14-25/h8,25-29,32H,1,9-23H2,2-7H3,(H,40,43)(H,41,47)/t26-,28-,29+,32+,37-,39-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 713.98 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-5-acetamido-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58363248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).