N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

C28H36N2O4S2 — CID 11103410

IUPACN-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)Nc1ccc(NC(=O)CCCCC3CCSS3)cc1)O2
InChIInChI=1S/C28H36N2O4S2/c1-17-18(2)26-23(19(3)25(17)32)13-15-28(4,34-26)27(33)30-21-11-9-20(10-12-21)29-24(31)8-6-5-7-22-14-16-35-36-22/h9-12,22,32H,5-8,13-16H2,1-4H3,(H,29,31)(H,30,33)
InChIKeyCPURDDMQPRRMEV-UHFFFAOYSA-N
MW528.74 g/mol
LogP6.69
Rot. Bonds8

About N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (PubChem CID 11103410) has the molecular formula C28H36N2O4S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
PubChem CID11103410
Molecular FormulaC28H36N2O4S2
Molecular Weight528.74 g/mol
Exact Mass528.21
IUPAC NameN-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)Nc1ccc(NC(=O)CCCCC3CCSS3)cc1)O2
InChIInChI=1S/C28H36N2O4S2/c1-17-18(2)26-23(19(3)25(17)32)13-15-28(4,34-26)27(33)30-21-11-9-20(10-12-21)29-24(31)8-6-5-7-22-14-16-35-36-22/h9-12,22,32H,5-8,13-16H2,1-4H3,(H,29,31)(H,30,33)
InChIKeyCPURDDMQPRRMEV-UHFFFAOYSA-N
XLogP6.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The IUPAC name of N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (CID 11103410) is N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.
What is the SMILES notation for N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The canonical SMILES for N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)Nc1ccc(NC(=O)CCCCC3CCSS3)cc1)O2.
What is the InChIKey of N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The InChIKey is CPURDDMQPRRMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S2/c1-17-18(2)26-23(19(3)25(17)32)13-15-28(4,34-26)27(33)30-21-11-9-20(10-12-21)29-24(31)8-6-5-7-22-14-16-35-36-22/h9-12,22,32H,5-8,13-16H2,1-4H3,(H,29,31)(H,30,33).
What are the key properties of N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide has a molecular weight of 528.74 g/mol, XLogP of 6.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 11103410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).