3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate

C51H48N8O8 — CID 58098484

IUPAC3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
SMILESN#COc1ccc(Cc2ccc(NC(=O)OCCCNC(=O)Nc3ccc(Cc4ccc(NC(=O)NCCCOC(=O)Nc5ccc(Cc6ccc(N=C=O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C51H48N8O8/c52-34-67-47-25-13-41(14-26-47)33-40-11-23-46(24-12-40)59-51(64)66-30-2-28-54-49(62)57-44-19-7-38(8-20-44)32-37-5-17-43(18-6-37)56-48(61)53-27-1-29-65-50(63)58-45-21-9-39(10-22-45)31-36-3-15-42(16-4-36)55-35-60/h3-26H,1-2,27-33H2,(H,58,63)(H,59,64)(H2,53,56,61)(H2,54,57,62)
InChIKeyKRNRSBMBODBIKP-UHFFFAOYSA-N
MW900.99 g/mol
LogP9.81
Rot. Bonds20

About 3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate

3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate (PubChem CID 58098484) has the molecular formula C51H48N8O8 and a molecular weight of 900.99 g/mol. Its IUPAC name is 3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
PubChem CID58098484
Molecular FormulaC51H48N8O8
Molecular Weight900.99 g/mol
Exact Mass900.36
IUPAC Name3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
SMILESN#COc1ccc(Cc2ccc(NC(=O)OCCCNC(=O)Nc3ccc(Cc4ccc(NC(=O)NCCCOC(=O)Nc5ccc(Cc6ccc(N=C=O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C51H48N8O8/c52-34-67-47-25-13-41(14-26-47)33-40-11-23-46(24-12-40)59-51(64)66-30-2-28-54-49(62)57-44-19-7-38(8-20-44)32-37-5-17-43(18-6-37)56-48(61)53-27-1-29-65-50(63)58-45-21-9-39(10-22-45)31-36-3-15-42(16-4-36)55-35-60/h3-26H,1-2,27-33H2,(H,58,63)(H,59,64)(H2,53,56,61)(H2,54,57,62)
InChIKeyKRNRSBMBODBIKP-UHFFFAOYSA-N
XLogP9.81
TPSA221.37 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.99
LogP ≤ 59.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]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-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?
The IUPAC name of 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) is 3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?
The canonical SMILES for 3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate is N#COc1ccc(Cc2ccc(NC(=O)OCCCNC(=O)Nc3ccc(Cc4ccc(NC(=O)NCCCOC(=O)Nc5ccc(Cc6ccc(N=C=O)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?
The InChIKey is KRNRSBMBODBIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N8O8/c52-34-67-47-25-13-41(14-26-47)33-40-11-23-46(24-12-40)59-51(64)66-30-2-28-54-49(62)57-44-19-7-38(8-20-44)32-37-5-17-43(18-6-37)56-48(61)53-27-1-29-65-50(63)58-45-21-9-39(10-22-45)31-36-3-15-42(16-4-36)55-35-60/h3-26H,1-2,27-33H2,(H,58,63)(H,59,64)(H2,53,56,61)(H2,54,57,62).
What are the key properties of 3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?
3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate has a molecular weight of 900.99 g/mol, XLogP of 9.81, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 58098484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).