trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C31H51N3O5S — CID 58363341

IUPACtrans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCCCC1(S(=O)(=O)NC(=O)[C@@]2(CC(=O)[C@@H]3C[C@@]4(CN3C(=O)[C@@H](N)C(C)(C)C)C(C)(C)C43CCC3)C[C@H]2CC)CC1
InChIInChI=1S/C31H51N3O5S/c1-8-11-28(14-15-28)40(38,39)33-25(37)29(16-20(29)9-2)18-22(35)21-17-31(27(6,7)30(31)12-10-13-30)19-34(21)24(36)23(32)26(3,4)5/h20-21,23H,8-19,32H2,1-7H3,(H,33,37)/t20-,21+,23-,29-,31-/m1/s1
InChIKeyJSHZEPLTQBCLPO-QLOGVNCDSA-N
MW577.83 g/mol
LogP4.31
Rot. Bonds10

About trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 58363341) has the molecular formula C31H51N3O5S and a molecular weight of 577.83 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide
PubChem CID58363341
Molecular FormulaC31H51N3O5S
Molecular Weight577.83 g/mol
Exact Mass577.35
IUPAC Nametrans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCCCC1(S(=O)(=O)NC(=O)[C@@]2(CC(=O)[C@@H]3C[C@@]4(CN3C(=O)[C@@H](N)C(C)(C)C)C(C)(C)C43CCC3)C[C@H]2CC)CC1
InChIInChI=1S/C31H51N3O5S/c1-8-11-28(14-15-28)40(38,39)33-25(37)29(16-20(29)9-2)18-22(35)21-17-31(27(6,7)30(31)12-10-13-30)19-34(21)24(36)23(32)26(3,4)5/h20-21,23H,8-19,32H2,1-7H3,(H,33,37)/t20-,21+,23-,29-,31-/m1/s1
InChIKeyJSHZEPLTQBCLPO-QLOGVNCDSA-N
XLogP4.31
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.83
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 58363341) is trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide is CCCC1(S(=O)(=O)NC(=O)[C@@]2(CC(=O)[C@@H]3C[C@@]4(CN3C(=O)[C@@H](N)C(C)(C)C)C(C)(C)C43CCC3)C[C@H]2CC)CC1.
What is the InChIKey of trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is JSHZEPLTQBCLPO-QLOGVNCDSA-N. The full InChI is InChI=1S/C31H51N3O5S/c1-8-11-28(14-15-28)40(38,39)33-25(37)29(16-20(29)9-2)18-22(35)21-17-31(27(6,7)30(31)12-10-13-30)19-34(21)24(36)23(32)26(3,4)5/h20-21,23H,8-19,32H2,1-7H3,(H,33,37)/t20-,21+,23-,29-,31-/m1/s1.
What are the key properties of trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 577.83 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-[2-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethyl-N-(1-propylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 58363341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).