tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

About tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20769360) has the molecular formula C42H55N5O8S and a molecular weight of 790.00 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID	20769360
Molecular Formula	C42H55N5O8S
Molecular Weight	790.00 g/mol
Exact Mass	789.38
IUPAC Name	tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILES	C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)C(C)(C)C
InChI	InChI=1S/C42H55N5O8S/c1-12-26-23-42(26,37(50)46-56(52)41(8,9)10)45-35(48)32-21-28(24-47(32)36(49)34(39(2,3)4)44-38(51)55-40(5,6)7)54-33-22-30(25-16-14-13-15-17-25)43-31-20-27(53-11)18-19-29(31)33/h12-20,22,26,28,32,34H,1,21,23-24H2,2-11H3,(H,44,51)(H,45,48)(H,46,50)
InChIKey	OYJZCXJZBGWBIC-UHFFFAOYSA-N
XLogP	5.84
TPSA	165.26 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.00
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20769360) is tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OYJZCXJZBGWBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N5O8S/c1-12-26-23-42(26,37(50)46-56(52)41(8,9)10)45-35(48)32-21-28(24-47(32)36(49)34(39(2,3)4)44-38(51)55-40(5,6)7)54-33-22-30(25-16-14-13-15-17-25)43-31-20-27(53-11)18-19-29(31)33/h12-20,22,26,28,32,34H,1,21,23-24H2,2-11H3,(H,44,51)(H,45,48)(H,46,50).

What are the key properties of tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 790.00 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20769360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).