2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen

C37H56N6O3S — CID 158554337

About 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen

2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen (PubChem CID 158554337) has the molecular formula C37H56N6O3S and a molecular weight of 664.96 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
• PubChem CID: 158554337
• Molecular Formula: C37H56N6O3S
• Molecular Weight: 664.96 g/mol
• Exact Mass: 664.41
• IUPAC Name: 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
• SMILES: CN(C)[C@H]1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)C1.[H][H].[H][H]
• InChI: InChI=1S/C37H52N6O3S.2H2/c1-37(2,3)18-23-43-34(45)32(47-35(43)29-11-7-9-13-31(29)41-21-17-28(25-41)39(4)5)24-33(44)40-19-15-27(16-20-40)42-22-14-26-10-6-8-12-30(26)38-36(42)46;;/h6-13,27-28,32,35H,14-25H2,1-5H3,(H,38,46);2*1H/t28-,32?,35?;;/m0../s1
• InChIKey: HQCFMZCYVVOWDN-LTLSMKQISA-N
• XLogP: 6.17
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.96
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

The IUPAC name of 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen (CID 158554337) is 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen.

What is the SMILES notation for 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

The canonical SMILES for 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen is CN(C)[C@H]1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)C1.[H][H].[H][H].

What is the InChIKey of 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

The InChIKey is HQCFMZCYVVOWDN-LTLSMKQISA-N. The full InChI is InChI=1S/C37H52N6O3S.2H2/c1-37(2,3)18-23-43-34(45)32(47-35(43)29-11-7-9-13-31(29)41-21-17-28(25-41)39(4)5)24-33(44)40-19-15-27(16-20-40)42-22-14-26-10-6-8-12-30(26)38-36(42)46;;/h6-13,27-28,32,35H,14-25H2,1-5H3,(H,38,46);2*1H/t28-,32?,35?;;/m0../s1.

What are the key properties of 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen has a molecular weight of 664.96 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen is sourced from PubChem (CID 158554337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).