tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane

C45H50N6O4S2 — CID 159288948

IUPACtert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
SMILESCC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc3cnccc23)[C@@H](c2ccccc2)C1.O=C(Nc1cccc2cnccc12)[C@@H]1CNC[C@@H]1c1ccccc1.S.S
InChIInChI=1S/C25H27N3O3.C20H19N3O.2H2S/c1-25(2,3)31-24(30)28-15-20(17-8-5-4-6-9-17)21(16-28)23(29)27-22-11-7-10-18-14-26-13-12-19(18)22;24-20(18-13-22-12-17(18)14-5-2-1-3-6-14)23-19-8-4-7-15-11-21-10-9-16(15)19;;/h4-14,20-21H,15-16H2,1-3H3,(H,27,29);1-11,17-18,22H,12-13H2,(H,23,24);2*1H2/t20-,21?;17-,18-;;/m11../s1
InChIKeyKZWDXGNKNUFQTH-IFVXAVRLSA-N
MW803.07 g/mol
LogP8.23
Rot. Bonds6

About tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane

tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane (PubChem CID 159288948) has the molecular formula C45H50N6O4S2 and a molecular weight of 803.07 g/mol. Its IUPAC name is tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane.

Molecular Properties

Compound Nametert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
PubChem CID159288948
Molecular FormulaC45H50N6O4S2
Molecular Weight803.07 g/mol
Exact Mass802.33
IUPAC Nametert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
SMILESCC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc3cnccc23)[C@@H](c2ccccc2)C1.O=C(Nc1cccc2cnccc12)[C@@H]1CNC[C@@H]1c1ccccc1.S.S
InChIInChI=1S/C25H27N3O3.C20H19N3O.2H2S/c1-25(2,3)31-24(30)28-15-20(17-8-5-4-6-9-17)21(16-28)23(29)27-22-11-7-10-18-14-26-13-12-19(18)22;24-20(18-13-22-12-17(18)14-5-2-1-3-6-14)23-19-8-4-7-15-11-21-10-9-16(15)19;;/h4-14,20-21H,15-16H2,1-3H3,(H,27,29);1-11,17-18,22H,12-13H2,(H,23,24);2*1H2/t20-,21?;17-,18-;;/m11../s1
InChIKeyKZWDXGNKNUFQTH-IFVXAVRLSA-N
XLogP8.23
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.07
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane?
The IUPAC name of tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane (CID 159288948) is tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane.
What is the SMILES notation for tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane?
The canonical SMILES for tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane is CC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc3cnccc23)[C@@H](c2ccccc2)C1.O=C(Nc1cccc2cnccc12)[C@@H]1CNC[C@@H]1c1ccccc1.S.S.
What is the InChIKey of tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane?
The InChIKey is KZWDXGNKNUFQTH-IFVXAVRLSA-N. The full InChI is InChI=1S/C25H27N3O3.C20H19N3O.2H2S/c1-25(2,3)31-24(30)28-15-20(17-8-5-4-6-9-17)21(16-28)23(29)27-22-11-7-10-18-14-26-13-12-19(18)22;24-20(18-13-22-12-17(18)14-5-2-1-3-6-14)23-19-8-4-7-15-11-21-10-9-16(15)19;;/h4-14,20-21H,15-16H2,1-3H3,(H,27,29);1-11,17-18,22H,12-13H2,(H,23,24);2*1H2/t20-,21?;17-,18-;;/m11../s1.
What are the key properties of tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane?
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane has a molecular weight of 803.07 g/mol, XLogP of 8.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane is sourced from PubChem (CID 159288948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).