tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate

C29H36N4O6S — CID 58558505

IUPACtert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate
SMILESC=CC1C[C@]1(CC(=O)[C@@H]1C[C@@H](Nc2nccc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C29H36N4O6S/c1-5-19-15-29(19,26(35)32-40(37,38)21-10-11-21)16-24(34)23-14-20(17-33(23)27(36)39-28(2,3)4)31-25-22-9-7-6-8-18(22)12-13-30-25/h5-9,12-13,19-21,23H,1,10-11,14-17H2,2-4H3,(H,30,31)(H,32,35)/t19?,20-,23+,29-/m1/s1
InChIKeyRFZIOWZECOHUMP-ZJZJYCBUSA-N
MW568.70 g/mol
LogP3.78
Rot. Bonds9

About tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate (PubChem CID 58558505) has the molecular formula C29H36N4O6S and a molecular weight of 568.70 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate
PubChem CID58558505
Molecular FormulaC29H36N4O6S
Molecular Weight568.70 g/mol
Exact Mass568.24
IUPAC Nametert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate
SMILESC=CC1C[C@]1(CC(=O)[C@@H]1C[C@@H](Nc2nccc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C29H36N4O6S/c1-5-19-15-29(19,26(35)32-40(37,38)21-10-11-21)16-24(34)23-14-20(17-33(23)27(36)39-28(2,3)4)31-25-22-9-7-6-8-18(22)12-13-30-25/h5-9,12-13,19-21,23H,1,10-11,14-17H2,2-4H3,(H,30,31)(H,32,35)/t19?,20-,23+,29-/m1/s1
InChIKeyRFZIOWZECOHUMP-ZJZJYCBUSA-N
XLogP3.78
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
CID 162202354
tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate
CID 58558702
tert-butyl (3S)-3-[(4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(4-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158011801
tert-butyl (4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163465865
N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide
CID 158188981
trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
CID 147199066
tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate
CID 147865766
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 23595741
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897
trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-5-cyclopropyl-4-oxopentanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 58558628
tert-butyl 4-(5-chloroisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23595736
trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 159768004

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate (CID 58558505) is tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate is C=CC1C[C@]1(CC(=O)[C@@H]1C[C@@H](Nc2nccc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate?
The InChIKey is RFZIOWZECOHUMP-ZJZJYCBUSA-N. The full InChI is InChI=1S/C29H36N4O6S/c1-5-19-15-29(19,26(35)32-40(37,38)21-10-11-21)16-24(34)23-14-20(17-33(23)27(36)39-28(2,3)4)31-25-22-9-7-6-8-18(22)12-13-30-25/h5-9,12-13,19-21,23H,1,10-11,14-17H2,2-4H3,(H,30,31)(H,32,35)/t19?,20-,23+,29-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate has a molecular weight of 568.70 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58558505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).