trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide

About trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide

trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide (PubChem CID 159244991) has the molecular formula C29H46N4O5S and a molecular weight of 562.78 g/mol. Its IUPAC name is trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name	trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide
PubChem CID	159244991
Molecular Formula	C29H46N4O5S
Molecular Weight	562.78 g/mol
Exact Mass	562.32
IUPAC Name	trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide
SMILES	C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](N)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChI	InChI=1S/C29H46N4O5S/c1-7-19-15-27(19,24(36)31-39(37,38)32-13-8-9-14-32)17-21(34)20-16-29(26(5,6)28(29)11-10-12-28)18-33(20)23(35)22(30)25(2,3)4/h7,19-20,22H,1,8-18,30H2,2-6H3,(H,31,36)/t19-,20+,22-,27-,29-/m1/s1
InChIKey	MSYWKQAXVLYRSO-DJKIZJRRSA-N
XLogP	2.77
TPSA	129.88 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide (CID 159244991) is trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](N)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1.

What is the InChIKey of trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide?

The InChIKey is MSYWKQAXVLYRSO-DJKIZJRRSA-N. The full InChI is InChI=1S/C29H46N4O5S/c1-7-19-15-27(19,24(36)31-39(37,38)32-13-8-9-14-32)17-21(34)20-16-29(26(5,6)28(29)11-10-12-28)18-33(20)23(35)22(30)25(2,3)4/h7,19-20,22H,1,8-18,30H2,2-6H3,(H,31,36)/t19-,20+,22-,27-,29-/m1/s1.

What are the key properties of trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide?

trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide has a molecular weight of 562.78 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-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-ethenyl-N-pyrrolidin-1-ylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 159244991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).