trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C38H60N4O7S — CID 58363353

About trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-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)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58363353) has the molecular formula C38H60N4O7S and a molecular weight of 716.99 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-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)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58363353
• Molecular Formula: C38H60N4O7S
• Molecular Weight: 716.99 g/mol
• Exact Mass: 716.42
• IUPAC Name: trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-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(=O)N(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H60N4O7S/c1-12-23-19-36(23,31(46)40-50(48,49)24-14-15-24)21-28(44)26-20-38(35(8,9)37(38)16-13-17-37)22-42(26)30(45)25(33(2,3)4)18-27(43)29(34(5,6)7)39-32(47)41(10)11/h12,23-26,29H,1,13-22H2,2-11H3,(H,39,47)(H,40,46)/t23-,25-,26+,29-,36-,38-/m1/s1
• InChIKey: YUSKQODBDRMZEI-LHSPKNOGSA-N
• XLogP: 4.85
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.99
LogP ≤ 5	4.85
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)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-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)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 58363353) is trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-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)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-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)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-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(=O)N(C)C)C(C)(C)C)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)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is YUSKQODBDRMZEI-LHSPKNOGSA-N. The full InChI is InChI=1S/C38H60N4O7S/c1-12-23-19-36(23,31(46)40-50(48,49)24-14-15-24)21-28(44)26-20-38(35(8,9)37(38)16-13-17-37)22-42(26)30(45)25(33(2,3)4)18-27(43)29(34(5,6)7)39-32(47)41(10)11/h12,23-26,29H,1,13-22H2,2-11H3,(H,39,47)(H,40,46)/t23-,25-,26+,29-,36-,38-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-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)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-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 716.99 g/mol, XLogP of 4.85, 12 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)-2-tert-butyl-5-(dimethylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]-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 58363353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).