2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide

C39H58F2N4O4S — CID 52953274

IUPAC2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)C2CCS(=O)(=O)N2Cc2cccc(CN(Cc3ccccc3OC(F)F)[C@H](CN(C)C)CC(C)(C)C)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C39H58F2N4O4S/c1-26-32-19-30(39(32,5)6)20-33(26)42-36(46)34-16-17-50(47,48)45(34)23-28-13-11-12-27(18-28)22-44(31(25-43(7)8)21-38(2,3)4)24-29-14-9-10-15-35(29)49-37(40)41/h9-15,18,26,30-34,37H,16-17,19-25H2,1-8H3,(H,42,46)/t26-,30+,31-,32-,33-,34?/m0/s1
InChIKeyPKRRCDZXGKDYOM-ZQMJTEEKSA-N
MW716.98 g/mol
LogP6.75
Rot. Bonds14

About 2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide

2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide (PubChem CID 52953274) has the molecular formula C39H58F2N4O4S and a molecular weight of 716.98 g/mol. Its IUPAC name is 2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
PubChem CID52953274
Molecular FormulaC39H58F2N4O4S
Molecular Weight716.98 g/mol
Exact Mass716.41
IUPAC Name2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)C2CCS(=O)(=O)N2Cc2cccc(CN(Cc3ccccc3OC(F)F)[C@H](CN(C)C)CC(C)(C)C)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C39H58F2N4O4S/c1-26-32-19-30(39(32,5)6)20-33(26)42-36(46)34-16-17-50(47,48)45(34)23-28-13-11-12-27(18-28)22-44(31(25-43(7)8)21-38(2,3)4)24-29-14-9-10-15-35(29)49-37(40)41/h9-15,18,26,30-34,37H,16-17,19-25H2,1-8H3,(H,42,46)/t26-,30+,31-,32-,33-,34?/m0/s1
InChIKeyPKRRCDZXGKDYOM-ZQMJTEEKSA-N
XLogP6.75
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.98
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
The IUPAC name of 2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide (CID 52953274) is 2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for 2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for 2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)C2CCS(=O)(=O)N2Cc2cccc(CN(Cc3ccccc3OC(F)F)[C@H](CN(C)C)CC(C)(C)C)c2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
The InChIKey is PKRRCDZXGKDYOM-ZQMJTEEKSA-N. The full InChI is InChI=1S/C39H58F2N4O4S/c1-26-32-19-30(39(32,5)6)20-33(26)42-36(46)34-16-17-50(47,48)45(34)23-28-13-11-12-27(18-28)22-44(31(25-43(7)8)21-38(2,3)4)24-29-14-9-10-15-35(29)49-37(40)41/h9-15,18,26,30-34,37H,16-17,19-25H2,1-8H3,(H,42,46)/t26-,30+,31-,32-,33-,34?/m0/s1.
What are the key properties of 2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide has a molecular weight of 716.98 g/mol, XLogP of 6.75, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[[2-(difluoromethoxy)phenyl]methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 52953274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).