tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate

About tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 59533207) has the molecular formula C35H55N5O8S and a molecular weight of 705.92 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate
PubChem CID	59533207
Molecular Formula	C35H55N5O8S
Molecular Weight	705.92 g/mol
Exact Mass	705.38
IUPAC Name	tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChI	InChI=1S/C35H55N5O8S/c1-8-23-20-35(23,28(43)38-49(45,46)39-16-9-10-17-39)37-26(41)24-21-34(31(5,6)33(34)12-11-13-33)22-40(24)27(42)25(32(7)14-18-47-19-15-32)36-29(44)48-30(2,3)4/h8,23-25H,1,9-22H2,2-7H3,(H,36,44)(H,37,41)(H,38,43)/t23-,24+,25-,34-,35-/m1/s1
InChIKey	KCGCANNXLWNUJP-NBIIUVDXSA-N
XLogP	3.01
TPSA	163.45 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.92
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate (CID 59533207) is tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is KCGCANNXLWNUJP-NBIIUVDXSA-N. The full InChI is InChI=1S/C35H55N5O8S/c1-8-23-20-35(23,28(43)38-49(45,46)39-16-9-10-17-39)37-26(41)24-21-34(31(5,6)33(34)12-11-13-33)22-40(24)27(42)25(32(7)14-18-47-19-15-32)36-29(44)48-30(2,3)4/h8,23-25H,1,9-22H2,2-7H3,(H,36,44)(H,37,41)(H,38,43)/t23-,24+,25-,34-,35-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 705.92 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(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]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 59533207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).