3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate

C35H36N6O5 — CID 58098501

IUPAC3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
SMILESCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCOC(=O)Nc3ccc(Cc4ccc(OC#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H36N6O5/c1-2-37-33(42)39-29-12-4-25(5-13-29)22-26-6-14-30(15-7-26)40-34(43)38-20-3-21-45-35(44)41-31-16-8-27(9-17-31)23-28-10-18-32(19-11-28)46-24-36/h4-19H,2-3,20-23H2,1H3,(H,41,44)(H2,37,39,42)(H2,38,40,43)
InChIKeyFAQKUGRJJLXTAV-UHFFFAOYSA-N
MW620.71 g/mol
LogP6.63
Rot. Bonds13

About 3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate

3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate (PubChem CID 58098501) has the molecular formula C35H36N6O5 and a molecular weight of 620.71 g/mol. Its IUPAC name is 3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
PubChem CID58098501
Molecular FormulaC35H36N6O5
Molecular Weight620.71 g/mol
Exact Mass620.27
IUPAC Name3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
SMILESCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCOC(=O)Nc3ccc(Cc4ccc(OC#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H36N6O5/c1-2-37-33(42)39-29-12-4-25(5-13-29)22-26-6-14-30(15-7-26)40-34(43)38-20-3-21-45-35(44)41-31-16-8-27(9-17-31)23-28-10-18-32(19-11-28)46-24-36/h4-19H,2-3,20-23H2,1H3,(H,41,44)(H2,37,39,42)(H2,38,40,43)
InChIKeyFAQKUGRJJLXTAV-UHFFFAOYSA-N
XLogP6.63
TPSA153.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 56.63
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'}

Analyze 3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?
The IUPAC name of 3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate (CID 58098501) is 3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?
The canonical SMILES for 3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate is CCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCOC(=O)Nc3ccc(Cc4ccc(OC#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?
The InChIKey is FAQKUGRJJLXTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O5/c1-2-37-33(42)39-29-12-4-25(5-13-29)22-26-6-14-30(15-7-26)40-34(43)38-20-3-21-45-35(44)41-31-16-8-27(9-17-31)23-28-10-18-32(19-11-28)46-24-36/h4-19H,2-3,20-23H2,1H3,(H,41,44)(H2,37,39,42)(H2,38,40,43).
What are the key properties of 3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?
3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate has a molecular weight of 620.71 g/mol, XLogP of 6.63, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(ethylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 58098501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).