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

C44H44N10O7 — CID 58121388

IUPAC3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
SMILESCNC(=O)NCc1ccc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(CNC(=O)NCCCOC(=O)Nc4ccc5c(c4)Cc4cc(OC#N)ccc4-5)cc3)c2C)cc1
InChIInChI=1S/C44H44N10O7/c1-27-38(53-42(57)50-32-11-7-28(8-12-32)24-48-40(55)46-2)5-3-6-39(27)54-43(58)51-33-13-9-29(10-14-33)25-49-41(56)47-19-4-20-60-44(59)52-34-15-17-36-30(22-34)21-31-23-35(61-26-45)16-18-37(31)36/h3,5-18,22-23H,4,19-21,24-25H2,1-2H3,(H,52,59)(H2,46,48,55)(H2,47,49,56)(H2,50,53,57)(H2,51,54,58)
InChIKeyOWSFFCZPPGZAOO-UHFFFAOYSA-N
MW824.90 g/mol
LogP7.58
Rot. Bonds14

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

3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate (PubChem CID 58121388) has the molecular formula C44H44N10O7 and a molecular weight of 824.90 g/mol. Its IUPAC name is 3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate.

Molecular Properties

Compound Name3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
PubChem CID58121388
Molecular FormulaC44H44N10O7
Molecular Weight824.90 g/mol
Exact Mass824.34
IUPAC Name3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
SMILESCNC(=O)NCc1ccc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(CNC(=O)NCCCOC(=O)Nc4ccc5c(c4)Cc4cc(OC#N)ccc4-5)cc3)c2C)cc1
InChIInChI=1S/C44H44N10O7/c1-27-38(53-42(57)50-32-11-7-28(8-12-32)24-48-40(55)46-2)5-3-6-39(27)54-43(58)51-33-13-9-29(10-14-33)25-49-41(56)47-19-4-20-60-44(59)52-34-15-17-36-30(22-34)21-31-23-35(61-26-45)16-18-37(31)36/h3,5-18,22-23H,4,19-21,24-25H2,1-2H3,(H,52,59)(H2,46,48,55)(H2,47,49,56)(H2,50,53,57)(H2,51,54,58)
InChIKeyOWSFFCZPPGZAOO-UHFFFAOYSA-N
XLogP7.58
TPSA235.87 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.90
LogP ≤ 57.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The IUPAC name of 3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate (CID 58121388) is 3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate.
What is the SMILES notation for 3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The canonical SMILES for 3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate is CNC(=O)NCc1ccc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(CNC(=O)NCCCOC(=O)Nc4ccc5c(c4)Cc4cc(OC#N)ccc4-5)cc3)c2C)cc1.
What is the InChIKey of 3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The InChIKey is OWSFFCZPPGZAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N10O7/c1-27-38(53-42(57)50-32-11-7-28(8-12-32)24-48-40(55)46-2)5-3-6-39(27)54-43(58)51-33-13-9-29(10-14-33)25-49-41(56)47-19-4-20-60-44(59)52-34-15-17-36-30(22-34)21-31-23-35(61-26-45)16-18-37(31)36/h3,5-18,22-23H,4,19-21,24-25H2,1-2H3,(H,52,59)(H2,46,48,55)(H2,47,49,56)(H2,50,53,57)(H2,51,54,58).
What are the key properties of 3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate has a molecular weight of 824.90 g/mol, XLogP of 7.58, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-methyl-3-[[4-[(methylcarbamoylamino)methyl]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate is sourced from PubChem (CID 58121388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).