benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate

C43H40N4O10S — CID 70928315

IUPACbenzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate
SMILESC[C@@]1(COC(=O)NCc2ccc(O)c(O)c2)SCN(C(=O)/C=C/c2cc(C(=O)NCc3ccc(O)c(O)c3)ccn2)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H40N4O10S/c1-43(25-56-42(55)46-24-28-13-16-34(49)36(51)21-28)39(41(54)57-38(29-8-4-2-5-9-29)30-10-6-3-7-11-30)47(26-58-43)37(52)17-14-32-22-31(18-19-44-32)40(53)45-23-27-12-15-33(48)35(50)20-27/h2-22,38-39,48-51H,23-26H2,1H3,(H,45,53)(H,46,55)/b17-14+/t39-,43-/m0/s1
InChIKeyGHCPVAFQXLODBO-GWJDVZBDSA-N
MW804.88 g/mol
LogP5.77
Rot. Bonds13

About benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate

benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate (PubChem CID 70928315) has the molecular formula C43H40N4O10S and a molecular weight of 804.88 g/mol. Its IUPAC name is benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebenzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate
PubChem CID70928315
Molecular FormulaC43H40N4O10S
Molecular Weight804.88 g/mol
Exact Mass804.25
IUPAC Namebenzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate
SMILESC[C@@]1(COC(=O)NCc2ccc(O)c(O)c2)SCN(C(=O)/C=C/c2cc(C(=O)NCc3ccc(O)c(O)c3)ccn2)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H40N4O10S/c1-43(25-56-42(55)46-24-28-13-16-34(49)36(51)21-28)39(41(54)57-38(29-8-4-2-5-9-29)30-10-6-3-7-11-30)47(26-58-43)37(52)17-14-32-22-31(18-19-44-32)40(53)45-23-27-12-15-33(48)35(50)20-27/h2-22,38-39,48-51H,23-26H2,1H3,(H,45,53)(H,46,55)/b17-14+/t39-,43-/m0/s1
InChIKeyGHCPVAFQXLODBO-GWJDVZBDSA-N
XLogP5.77
TPSA207.85 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500804.88
LogP ≤ 55.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate (CID 70928315) is benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate is C[C@@]1(COC(=O)NCc2ccc(O)c(O)c2)SCN(C(=O)/C=C/c2cc(C(=O)NCc3ccc(O)c(O)c3)ccn2)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is GHCPVAFQXLODBO-GWJDVZBDSA-N. The full InChI is InChI=1S/C43H40N4O10S/c1-43(25-56-42(55)46-24-28-13-16-34(49)36(51)21-28)39(41(54)57-38(29-8-4-2-5-9-29)30-10-6-3-7-11-30)47(26-58-43)37(52)17-14-32-22-31(18-19-44-32)40(53)45-23-27-12-15-33(48)35(50)20-27/h2-22,38-39,48-51H,23-26H2,1H3,(H,45,53)(H,46,55)/b17-14+/t39-,43-/m0/s1.
What are the key properties of benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate?
benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 804.88 g/mol, XLogP of 5.77, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 70928315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).