tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate

About tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate

tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate (PubChem CID 159670013) has the molecular formula C45H51N5O9S and a molecular weight of 838.00 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate
PubChem CID	159670013
Molecular Formula	C45H51N5O9S
Molecular Weight	838.00 g/mol
Exact Mass	837.34
IUPAC Name	tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C1(NC(=O)OC(C)(C)C)CCCCC1)C(=O)NS(=O)(=O)c1ccccc1
InChI	InChI=1S/C45H51N5O9S/c1-6-30-27-45(30,40(52)49-60(55,56)33-18-12-8-13-19-33)47-39(51)37-25-32(28-50(37)41(53)44(22-14-9-15-23-44)48-42(54)59-43(2,3)4)58-38-26-35(29-16-10-7-11-17-29)46-36-24-31(57-5)20-21-34(36)38/h6-8,10-13,16-21,24,26,30,32,37H,1,9,14-15,22-23,25,27-28H2,2-5H3,(H,47,51)(H,48,54)(H,49,52)/t30-,32-,37+,45-/m1/s1
InChIKey	MTWNOPAPMZKICH-KTUWESDZSA-N
XLogP	6.05
TPSA	182.33 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.00
LogP ≤ 5	6.05
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-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate (CID 159670013) is tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C1(NC(=O)OC(C)(C)C)CCCCC1)C(=O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate?

The InChIKey is MTWNOPAPMZKICH-KTUWESDZSA-N. The full InChI is InChI=1S/C45H51N5O9S/c1-6-30-27-45(30,40(52)49-60(55,56)33-18-12-8-13-19-33)47-39(51)37-25-32(28-50(37)41(53)44(22-14-9-15-23-44)48-42(54)59-43(2,3)4)58-38-26-35(29-16-10-7-11-17-29)46-36-24-31(57-5)20-21-34(36)38/h6-8,10-13,16-21,24,26,30,32,37H,1,9,14-15,22-23,25,27-28H2,2-5H3,(H,47,51)(H,48,54)(H,49,52)/t30-,32-,37+,45-/m1/s1.

What are the key properties of tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate?

tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate has a molecular weight of 838.00 g/mol, XLogP of 6.05, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate is sourced from PubChem (CID 159670013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).