tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H51N5O8S — CID 58594015

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)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]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58594015) has the molecular formula C36H51N5O8S and a molecular weight of 713.90 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]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)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]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58594015
• Molecular Formula: C36H51N5O8S
• Molecular Weight: 713.90 g/mol
• Exact Mass: 713.35
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC[C@@](C)(NC[C@@H]1C[C@@H](Oc2nc3c(c4ccccc24)OCC3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H51N5O8S/c1-9-17-36(8,32(43)40-50(45,46)24-14-15-24)37-20-22-19-23(48-30-26-13-11-10-12-25(26)28-27(38-30)16-18-47-28)21-41(22)31(42)29(34(2,3)4)39-33(44)49-35(5,6)7/h9-13,22-24,29,37H,1,14-21H2,2-8H3,(H,39,44)(H,40,43)/t22-,23+,29+,36+/m0/s1
• InChIKey: FVGSYDASYVOOAY-VEBFZOTOSA-N
• XLogP: 3.99
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.90
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)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]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58594015) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-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-[[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)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]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC[C@@](C)(NC[C@@H]1C[C@@H](Oc2nc3c(c4ccccc24)OCC3)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]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FVGSYDASYVOOAY-VEBFZOTOSA-N. The full InChI is InChI=1S/C36H51N5O8S/c1-9-17-36(8,32(43)40-50(45,46)24-14-15-24)37-20-22-19-23(48-30-26-13-11-10-12-25(26)28-27(38-30)16-18-47-28)21-41(22)31(42)29(34(2,3)4)39-33(44)49-35(5,6)7/h9-13,22-24,29,37H,1,14-21H2,2-8H3,(H,39,44)(H,40,43)/t22-,23+,29+,36+/m0/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]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)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]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 713.90 g/mol, XLogP of 3.99, 12 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-[[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58594015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).