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

C38H57ClN4O4S — CID 58280477

IUPAC2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-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(Cc3cc(Cl)ccc3O)[C@H](CN(C)C)CC(C)(C)C)c2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C38H57ClN4O4S/c1-25-32-18-29(38(32,5)6)19-33(25)40-36(45)34-14-15-48(46,47)43(34)22-27-11-9-10-26(16-27)21-42(23-28-17-30(39)12-13-35(28)44)31(24-41(7)8)20-37(2,3)4/h9-13,16-17,25,29,31-34,44H,14-15,18-24H2,1-8H3,(H,40,45)/t25-,29-,31-,32+,33-,34?/m0/s1
InChIKeyOGPMABXNSKUBMA-NNBAGFJTSA-N
MW701.42 g/mol
LogP6.51
Rot. Bonds12

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

2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide (PubChem CID 58280477) has the molecular formula C38H57ClN4O4S and a molecular weight of 701.42 g/mol. Its IUPAC name is 2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
PubChem CID58280477
Molecular FormulaC38H57ClN4O4S
Molecular Weight701.42 g/mol
Exact Mass700.38
IUPAC Name2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-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(Cc3cc(Cl)ccc3O)[C@H](CN(C)C)CC(C)(C)C)c2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C38H57ClN4O4S/c1-25-32-18-29(38(32,5)6)19-33(25)40-36(45)34-14-15-48(46,47)43(34)22-27-11-9-10-26(16-27)21-42(23-28-17-30(39)12-13-35(28)44)31(24-41(7)8)20-37(2,3)4/h9-13,16-17,25,29,31-34,44H,14-15,18-24H2,1-8H3,(H,40,45)/t25-,29-,31-,32+,33-,34?/m0/s1
InChIKeyOGPMABXNSKUBMA-NNBAGFJTSA-N
XLogP6.51
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.42
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-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-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
The IUPAC name of 2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide (CID 58280477) is 2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for 2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for 2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-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(Cc3cc(Cl)ccc3O)[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-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
The InChIKey is OGPMABXNSKUBMA-NNBAGFJTSA-N. The full InChI is InChI=1S/C38H57ClN4O4S/c1-25-32-18-29(38(32,5)6)19-33(25)40-36(45)34-14-15-48(46,47)43(34)22-27-11-9-10-26(16-27)21-42(23-28-17-30(39)12-13-35(28)44)31(24-41(7)8)20-37(2,3)4/h9-13,16-17,25,29,31-34,44H,14-15,18-24H2,1-8H3,(H,40,45)/t25-,29-,31-,32+,33-,34?/m0/s1.
What are the key properties of 2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide has a molecular weight of 701.42 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 58280477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).