2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C35H36FN5O5S2 — CID 139314876

IUPAC2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCN(Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1)C(=O)C1CCCN1C(=O)CNC(=O)OCCSSc1ccccc1
InChIInChI=1S/C35H36FN5O5S2/c1-40(21-22-9-11-23(12-10-22)32-26-13-14-37-33(43)27-18-24(36)19-28(39-32)31(26)27)34(44)29-8-5-15-41(29)30(42)20-38-35(45)46-16-17-47-48-25-6-3-2-4-7-25/h2-4,6-7,9-12,18-19,29,39H,5,8,13-17,20-21H2,1H3,(H,37,43)(H,38,45)
InChIKeyKRABZANUJFPDFI-UHFFFAOYSA-N
MW689.84 g/mol
LogP5.38
Rot. Bonds11

About 2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 139314876) has the molecular formula C35H36FN5O5S2 and a molecular weight of 689.84 g/mol. Its IUPAC name is 2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID139314876
Molecular FormulaC35H36FN5O5S2
Molecular Weight689.84 g/mol
Exact Mass689.21
IUPAC Name2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCN(Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1)C(=O)C1CCCN1C(=O)CNC(=O)OCCSSc1ccccc1
InChIInChI=1S/C35H36FN5O5S2/c1-40(21-22-9-11-23(12-10-22)32-26-13-14-37-33(43)27-18-24(36)19-28(39-32)31(26)27)34(44)29-8-5-15-41(29)30(42)20-38-35(45)46-16-17-47-48-25-6-3-2-4-7-25/h2-4,6-7,9-12,18-19,29,39H,5,8,13-17,20-21H2,1H3,(H,37,43)(H,38,45)
InChIKeyKRABZANUJFPDFI-UHFFFAOYSA-N
XLogP5.38
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of 2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 139314876) is 2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for 2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for 2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CN(Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1)C(=O)C1CCCN1C(=O)CNC(=O)OCCSSc1ccccc1.
What is the InChIKey of 2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is KRABZANUJFPDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O5S2/c1-40(21-22-9-11-23(12-10-22)32-26-13-14-37-33(43)27-18-24(36)19-28(39-32)31(26)27)34(44)29-8-5-15-41(29)30(42)20-38-35(45)46-16-17-47-48-25-6-3-2-4-7-25/h2-4,6-7,9-12,18-19,29,39H,5,8,13-17,20-21H2,1H3,(H,37,43)(H,38,45).
What are the key properties of 2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 689.84 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenyldisulfanyl)ethyl N-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 139314876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).