3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate

C36H36N8O6 — CID 58098519

IUPAC3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
SMILESCNC(=O)Nc1cccc(NC(=O)Nc2ccc(CNC(=O)NCCCOC(=O)Nc3ccc4c(c3)Cc3cc(OC#N)ccc3-4)cc2)c1C
InChIInChI=1S/C36H36N8O6/c1-22-31(43-33(45)38-2)5-3-6-32(22)44-35(47)41-26-9-7-23(8-10-26)20-40-34(46)39-15-4-16-49-36(48)42-27-11-13-29-24(18-27)17-25-19-28(50-21-37)12-14-30(25)29/h3,5-14,18-19H,4,15-17,20H2,1-2H3,(H,42,48)(H2,38,43,45)(H2,39,40,46)(H2,41,44,47)
InChIKeyFCBALTQHCSFBRQ-UHFFFAOYSA-N
MW676.73 g/mol
LogP6.26
Rot. Bonds11

About 3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate

3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate (PubChem CID 58098519) has the molecular formula C36H36N8O6 and a molecular weight of 676.73 g/mol. Its IUPAC name is 3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate.

Molecular Properties

Compound Name3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
PubChem CID58098519
Molecular FormulaC36H36N8O6
Molecular Weight676.73 g/mol
Exact Mass676.28
IUPAC Name3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
SMILESCNC(=O)Nc1cccc(NC(=O)Nc2ccc(CNC(=O)NCCCOC(=O)Nc3ccc4c(c3)Cc3cc(OC#N)ccc3-4)cc2)c1C
InChIInChI=1S/C36H36N8O6/c1-22-31(43-33(45)38-2)5-3-6-32(22)44-35(47)41-26-9-7-23(8-10-26)20-40-34(46)39-15-4-16-49-36(48)42-27-11-13-29-24(18-27)17-25-19-28(50-21-37)12-14-30(25)29/h3,5-14,18-19H,4,15-17,20H2,1-2H3,(H,42,48)(H2,38,43,45)(H2,39,40,46)(H2,41,44,47)
InChIKeyFCBALTQHCSFBRQ-UHFFFAOYSA-N
XLogP6.26
TPSA194.74 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.73
LogP ≤ 56.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-[[2-methyl-5-(phenylcarbamoylamino)phenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[2-methyl-5-(phenylcarbamoylamino)phenyl]carbamate
CID 57981729
[4-[2-[4-[[4-methyl-3-(phenylcarbamoylamino)phenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[2-methyl-5-(phenylcarbamoylamino)phenyl]carbamate
CID 57981745
[4-[2-[4-[[4-methyl-3-(phenylcarbamoylamino)phenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[4-methyl-3-(phenylcarbamoylamino)phenyl]carbamate
CID 57981799
3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate
CID 58098467
3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
CID 58098470
3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate
CID 58098471
[7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate
CID 58098473
3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
CID 58098484
[3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate
CID 58098490
3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
CID 58098501
3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
CID 58098504
3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
CID 58098507

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The IUPAC name of 3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate (CID 58098519) is 3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate.
What is the SMILES notation for 3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The canonical SMILES for 3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate is CNC(=O)Nc1cccc(NC(=O)Nc2ccc(CNC(=O)NCCCOC(=O)Nc3ccc4c(c3)Cc3cc(OC#N)ccc3-4)cc2)c1C.
What is the InChIKey of 3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The InChIKey is FCBALTQHCSFBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O6/c1-22-31(43-33(45)38-2)5-3-6-32(22)44-35(47)41-26-9-7-23(8-10-26)20-40-34(46)39-15-4-16-49-36(48)42-27-11-13-29-24(18-27)17-25-19-28(50-21-37)12-14-30(25)29/h3,5-14,18-19H,4,15-17,20H2,1-2H3,(H,42,48)(H2,38,43,45)(H2,39,40,46)(H2,41,44,47).
What are the key properties of 3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate has a molecular weight of 676.73 g/mol, XLogP of 6.26, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-methyl-3-(methylcarbamoylamino)phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate is sourced from PubChem (CID 58098519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).