tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H49N5O10S2 — CID 58593899

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58593899) has the molecular formula C36H49N5O10S2 and a molecular weight of 775.95 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58593899
• Molecular Formula: C36H49N5O10S2
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.29
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(c(SC)cc23)OCO4)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H49N5O10S2/c1-10-14-36(8,32(44)40-53(46,47)21-11-12-21)39-29(42)24-16-20(18-41(24)31(43)28(34(2,3)4)38-33(45)51-35(5,6)7)50-30-23-17-25(52-9)27-26(48-19-49-27)22(23)13-15-37-30/h10,13,15,17,20-21,24,28H,1,11-12,14,16,18-19H2,2-9H3,(H,38,45)(H,39,42)(H,40,44)/t20-,24+,28-,36-/m1/s1
• InChIKey: SDFAXPAYQXFNEC-KDJOZNBSSA-N
• XLogP: 4.03
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58593899) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]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-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(c(SC)cc23)OCO4)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-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SDFAXPAYQXFNEC-KDJOZNBSSA-N. The full InChI is InChI=1S/C36H49N5O10S2/c1-10-14-36(8,32(44)40-53(46,47)21-11-12-21)39-29(42)24-16-20(18-41(24)31(43)28(34(2,3)4)38-33(45)51-35(5,6)7)50-30-23-17-25(52-9)27-26(48-19-49-27)22(23)13-15-37-30/h10,13,15,17,20-21,24,28H,1,11-12,14,16,18-19H2,2-9H3,(H,38,45)(H,39,42)(H,40,44)/t20-,24+,28-,36-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 775.95 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58593899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).