tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20773687) has the molecular formula C44H55N5O9S and a molecular weight of 830.02 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID	20773687
Molecular Formula	C44H55N5O9S
Molecular Weight	830.02 g/mol
Exact Mass	829.37
IUPAC Name	tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILES	C=CCC1(S(=O)(=O)NC(=O)C2(NC(=O)C3CC(Oc4cc(-c5ccccc5)nc5cc(OC)ccc45)CN3C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)CC2C=C)CC1
InChI	InChI=1S/C44H55N5O9S/c1-10-19-43(20-21-43)59(54,55)48-39(52)44(25-28(44)11-2)47-37(50)34-23-30(26-49(34)38(51)36(41(3,4)5)46-40(53)58-42(6,7)8)57-35-24-32(27-15-13-12-14-16-27)45-33-22-29(56-9)17-18-31(33)35/h10-18,22,24,28,30,34,36H,1-2,19-21,23,25-26H2,3-9H3,(H,46,53)(H,47,50)(H,48,52)
InChIKey	JGRRNQIRSGPKQN-UHFFFAOYSA-N
XLogP	5.81
TPSA	182.33 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.02
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20773687) is tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCC1(S(=O)(=O)NC(=O)C2(NC(=O)C3CC(Oc4cc(-c5ccccc5)nc5cc(OC)ccc45)CN3C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)CC2C=C)CC1.

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

The InChIKey is JGRRNQIRSGPKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5O9S/c1-10-19-43(20-21-43)59(54,55)48-39(52)44(25-28(44)11-2)47-37(50)34-23-30(26-49(34)38(51)36(41(3,4)5)46-40(53)58-42(6,7)8)57-35-24-32(27-15-13-12-14-16-27)45-33-22-29(56-9)17-18-31(33)35/h10-18,22,24,28,30,34,36H,1-2,19-21,23,25-26H2,3-9H3,(H,46,53)(H,47,50)(H,48,52).

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

tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 830.02 g/mol, XLogP of 5.81, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20773687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).