tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H46FN5O10S — CID 25266994

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3ccc(F)cc3nc3c2oc2c(OC)cccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H46FN5O10S/c1-8-21-18-40(21,37(49)45-57(51,52)24-13-14-24)44-35(47)28-17-23(19-46(28)36(48)30(20(2)3)43-38(50)56-39(4,5)6)54-33-25-15-12-22(41)16-27(25)42-31-26-10-9-11-29(53-7)32(26)55-34(31)33/h8-12,15-16,20-21,23-24,28,30H,1,13-14,17-19H2,2-7H3,(H,43,50)(H,44,47)(H,45,49)/t21-,23-,28+,30+,40-/m1/s1
InChIKeySTTQYJRWEQDDMG-WTNXARRBSA-N
MW807.90 g/mol
LogP4.85
Rot. Bonds12

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 25266994) has the molecular formula C40H46FN5O10S and a molecular weight of 807.90 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID25266994
Molecular FormulaC40H46FN5O10S
Molecular Weight807.90 g/mol
Exact Mass807.29
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3ccc(F)cc3nc3c2oc2c(OC)cccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H46FN5O10S/c1-8-21-18-40(21,37(49)45-57(51,52)24-13-14-24)44-35(47)28-17-23(19-46(28)36(48)30(20(2)3)43-38(50)56-39(4,5)6)54-33-25-15-12-22(41)16-27(25)42-31-26-10-9-11-29(53-7)32(26)55-34(31)33/h8-12,15-16,20-21,23-24,28,30H,1,13-14,17-19H2,2-7H3,(H,43,50)(H,44,47)(H,45,49)/t21-,23-,28+,30+,40-/m1/s1
InChIKeySTTQYJRWEQDDMG-WTNXARRBSA-N
XLogP4.85
TPSA195.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.90
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 25266994) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3ccc(F)cc3nc3c2oc2c(OC)cccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is STTQYJRWEQDDMG-WTNXARRBSA-N. The full InChI is InChI=1S/C40H46FN5O10S/c1-8-21-18-40(21,37(49)45-57(51,52)24-13-14-24)44-35(47)28-17-23(19-46(28)36(48)30(20(2)3)43-38(50)56-39(4,5)6)54-33-25-15-12-22(41)16-27(25)42-31-26-10-9-11-29(53-7)32(26)55-34(31)33/h8-12,15-16,20-21,23-24,28,30H,1,13-14,17-19H2,2-7H3,(H,43,50)(H,44,47)(H,45,49)/t21-,23-,28+,30+,40-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 807.90 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25266994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).