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

C28H28N6O5 — CID 58098470

IUPAC3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
SMILESCNC(=O)Nc1ccc(CNC(=O)NCCCOC(=O)Nc2ccc3c(c2)Cc2cc(OC#N)ccc2-3)cc1
InChIInChI=1S/C28H28N6O5/c1-30-26(35)33-21-5-3-18(4-6-21)16-32-27(36)31-11-2-12-38-28(37)34-22-7-9-24-19(14-22)13-20-15-23(39-17-29)8-10-25(20)24/h3-10,14-15H,2,11-13,16H2,1H3,(H,34,37)(H2,30,33,35)(H2,31,32,36)
InChIKeyQYLIXPBIWFSDPR-UHFFFAOYSA-N
MW528.57 g/mol
LogP4.31
Rot. Bonds9

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

3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate (PubChem CID 58098470) has the molecular formula C28H28N6O5 and a molecular weight of 528.57 g/mol. Its IUPAC name is 3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate.

Molecular Properties

Compound Name3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
PubChem CID58098470
Molecular FormulaC28H28N6O5
Molecular Weight528.57 g/mol
Exact Mass528.21
IUPAC Name3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
SMILESCNC(=O)Nc1ccc(CNC(=O)NCCCOC(=O)Nc2ccc3c(c2)Cc2cc(OC#N)ccc2-3)cc1
InChIInChI=1S/C28H28N6O5/c1-30-26(35)33-21-5-3-18(4-6-21)16-32-27(36)31-11-2-12-38-28(37)34-22-7-9-24-19(14-22)13-20-15-23(39-17-29)8-10-25(20)24/h3-10,14-15H,2,11-13,16H2,1H3,(H,34,37)(H2,30,33,35)(H2,31,32,36)
InChIKeyQYLIXPBIWFSDPR-UHFFFAOYSA-N
XLogP4.31
TPSA153.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The IUPAC name of 3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate (CID 58098470) is 3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate.
What is the SMILES notation for 3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The canonical SMILES for 3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate is CNC(=O)Nc1ccc(CNC(=O)NCCCOC(=O)Nc2ccc3c(c2)Cc2cc(OC#N)ccc2-3)cc1.
What is the InChIKey of 3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The InChIKey is QYLIXPBIWFSDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O5/c1-30-26(35)33-21-5-3-18(4-6-21)16-32-27(36)31-11-2-12-38-28(37)34-22-7-9-24-19(14-22)13-20-15-23(39-17-29)8-10-25(20)24/h3-10,14-15H,2,11-13,16H2,1H3,(H,34,37)(H2,30,33,35)(H2,31,32,36).
What are the key properties of 3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate has a molecular weight of 528.57 g/mol, XLogP of 4.31, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(methylcarbamoylamino)phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate is sourced from PubChem (CID 58098470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).