tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H49N5O9S — CID 86577978

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)CCCO4)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H49N5O9S/c1-8-22-19-37(22,33(45)41-52(47,48)24-12-13-24)40-30(43)27-18-23(20-42(27)32(44)29(35(2,3)4)39-34(46)51-36(5,6)7)50-31-26-14-11-21-10-9-17-49-28(21)25(26)15-16-38-31/h8,11,14-16,22-24,27,29H,1,9-10,12-13,17-20H2,2-7H3,(H,39,46)(H,40,43)(H,41,45)/t22-,23-,27+,29-,37-/m1/s1
InChIKeyNUJSJYKPFSEGNI-FAPMLTPMSA-N
MW739.89 g/mol
LogP3.52
Rot. Bonds10

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 86577978) has the molecular formula C37H49N5O9S and a molecular weight of 739.89 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID86577978
Molecular FormulaC37H49N5O9S
Molecular Weight739.89 g/mol
Exact Mass739.33
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)CCCO4)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H49N5O9S/c1-8-22-19-37(22,33(45)41-52(47,48)24-12-13-24)40-30(43)27-18-23(20-42(27)32(44)29(35(2,3)4)39-34(46)51-36(5,6)7)50-31-26-14-11-21-10-9-17-49-28(21)25(26)15-16-38-31/h8,11,14-16,22-24,27,29H,1,9-10,12-13,17-20H2,2-7H3,(H,39,46)(H,40,43)(H,41,45)/t22-,23-,27+,29-,37-/m1/s1
InChIKeyNUJSJYKPFSEGNI-FAPMLTPMSA-N
XLogP3.52
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.89
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

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CID 132471856
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
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(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-4-[(6-methoxy-1-isoquinolyl)oxy]pyrrolidine-2-carboxamide
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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-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-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-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 86577978) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-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-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-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-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)CCCO4)CN1C(=O)[C@@H](NC(=O)OC(C)(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-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NUJSJYKPFSEGNI-FAPMLTPMSA-N. The full InChI is InChI=1S/C37H49N5O9S/c1-8-22-19-37(22,33(45)41-52(47,48)24-12-13-24)40-30(43)27-18-23(20-42(27)32(44)29(35(2,3)4)39-34(46)51-36(5,6)7)50-31-26-14-11-21-10-9-17-49-28(21)25(26)15-16-38-31/h8,11,14-16,22-24,27,29H,1,9-10,12-13,17-20H2,2-7H3,(H,39,46)(H,40,43)(H,41,45)/t22-,23-,27+,29-,37-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 739.89 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86577978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).