1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea

C43H48N10O4 — CID 70806281

IUPAC1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea
SMILESCC(C)(CNC(=O)Nc1ccc(CC#N)cc1)CNC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)NCC(C)(C)CNC(=O)Nc3ccc(CC#N)cc3)ccc1-2
InChIInChI=1S/C43H48N10O4/c1-42(2,24-46-38(54)50-32-9-5-28(6-10-32)17-19-44)26-48-40(56)52-34-13-15-36-30(22-34)21-31-23-35(14-16-37(31)36)53-41(57)49-27-43(3,4)25-47-39(55)51-33-11-7-29(8-12-33)18-20-45/h5-16,22-23H,17-18,21,24-27H2,1-4H3,(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H2,49,53,57)
InChIKeyLVUKWDHJULHQGI-UHFFFAOYSA-N
MW768.92 g/mol
LogP7.33
Rot. Bonds14

About 1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea

1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea (PubChem CID 70806281) has the molecular formula C43H48N10O4 and a molecular weight of 768.92 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea
PubChem CID70806281
Molecular FormulaC43H48N10O4
Molecular Weight768.92 g/mol
Exact Mass768.39
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea
SMILESCC(C)(CNC(=O)Nc1ccc(CC#N)cc1)CNC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)NCC(C)(C)CNC(=O)Nc3ccc(CC#N)cc3)ccc1-2
InChIInChI=1S/C43H48N10O4/c1-42(2,24-46-38(54)50-32-9-5-28(6-10-32)17-19-44)26-48-40(56)52-34-13-15-36-30(22-34)21-31-23-35(14-16-37(31)36)53-41(57)49-27-43(3,4)25-47-39(55)51-33-11-7-29(8-12-33)18-20-45/h5-16,22-23H,17-18,21,24-27H2,1-4H3,(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H2,49,53,57)
InChIKeyLVUKWDHJULHQGI-UHFFFAOYSA-N
XLogP7.33
TPSA212.10 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.92
LogP ≤ 57.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze 1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea with MolForge

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Related Compounds

1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea
CID 88984504
[4-[[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]phenyl]methyl cyanate
CID 58098531
1-(2-ethyl-2-hydroxybutyl)-3-(9H-fluoren-2-yl)urea
CID 51131990
2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid
CID 62301210
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71812001
2-(4-acetamidophenyl)-N-(9H-fluoren-2-yl)acetamide
CID 30755196
1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea
CID 111431240
1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103710020
N-[4-(cyanomethyl)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62832358
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea (CID 70806281) is 1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea is CC(C)(CNC(=O)Nc1ccc(CC#N)cc1)CNC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)NCC(C)(C)CNC(=O)Nc3ccc(CC#N)cc3)ccc1-2.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea?
The InChIKey is LVUKWDHJULHQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N10O4/c1-42(2,24-46-38(54)50-32-9-5-28(6-10-32)17-19-44)26-48-40(56)52-34-13-15-36-30(22-34)21-31-23-35(14-16-37(31)36)53-41(57)49-27-43(3,4)25-47-39(55)51-33-11-7-29(8-12-33)18-20-45/h5-16,22-23H,17-18,21,24-27H2,1-4H3,(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H2,49,53,57).
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea?
1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea has a molecular weight of 768.92 g/mol, XLogP of 7.33, 14 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea is sourced from PubChem (CID 70806281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).