N-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

C35H40N2O4S2 — CID 10952235

IUPACN-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)Nc1ccc3c(c1)Cc1cc(NC(=O)CCCCC4CCSS4)ccc1-3)O2
InChIInChI=1S/C35H40N2O4S2/c1-20-21(2)33-28(22(3)32(20)39)13-15-35(4,41-33)34(40)37-26-10-12-30-24(19-26)17-23-18-25(9-11-29(23)30)36-31(38)8-6-5-7-27-14-16-42-43-27/h9-12,18-19,27,39H,5-8,13-17H2,1-4H3,(H,36,38)(H,37,40)
InChIKeyAUHZRRXAPAUGID-UHFFFAOYSA-N
MW616.85 g/mol
LogP8.26
Rot. Bonds8

About N-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

N-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (PubChem CID 10952235) has the molecular formula C35H40N2O4S2 and a molecular weight of 616.85 g/mol. Its IUPAC name is N-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

Compound NameN-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
PubChem CID10952235
Molecular FormulaC35H40N2O4S2
Molecular Weight616.85 g/mol
Exact Mass616.24
IUPAC NameN-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)Nc1ccc3c(c1)Cc1cc(NC(=O)CCCCC4CCSS4)ccc1-3)O2
InChIInChI=1S/C35H40N2O4S2/c1-20-21(2)33-28(22(3)32(20)39)13-15-35(4,41-33)34(40)37-26-10-12-30-24(19-26)17-23-18-25(9-11-29(23)30)36-31(38)8-6-5-7-27-14-16-42-43-27/h9-12,18-19,27,39H,5-8,13-17H2,1-4H3,(H,36,38)(H,37,40)
InChIKeyAUHZRRXAPAUGID-UHFFFAOYSA-N
XLogP8.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 58.26
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-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The IUPAC name of N-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (CID 10952235) is N-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.
What is the SMILES notation for N-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The canonical SMILES for N-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)Nc1ccc3c(c1)Cc1cc(NC(=O)CCCCC4CCSS4)ccc1-3)O2.
What is the InChIKey of N-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The InChIKey is AUHZRRXAPAUGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O4S2/c1-20-21(2)33-28(22(3)32(20)39)13-15-35(4,41-33)34(40)37-26-10-12-30-24(19-26)17-23-18-25(9-11-29(23)30)36-31(38)8-6-5-7-27-14-16-42-43-27/h9-12,18-19,27,39H,5-8,13-17H2,1-4H3,(H,36,38)(H,37,40).
What are the key properties of N-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
N-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide has a molecular weight of 616.85 g/mol, XLogP of 8.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[5-(dithiolan-3-yl)pentanoylamino]-9H-fluoren-2-yl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 10952235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).