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

C37H40N6O6 — CID 58098507

IUPAC3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
SMILESCOCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCOC(=O)Nc3ccc(Cc4ccc(OC#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H40N6O6/c1-47-22-2-20-39-35(44)41-31-12-4-27(5-13-31)24-28-6-14-32(15-7-28)42-36(45)40-21-3-23-48-37(46)43-33-16-8-29(9-17-33)25-30-10-18-34(19-11-30)49-26-38/h4-19H,2-3,20-25H2,1H3,(H,43,46)(H2,39,41,44)(H2,40,42,45)
InChIKeyPKKDGLWQYNAJBC-UHFFFAOYSA-N
MW664.76 g/mol
LogP6.65
Rot. Bonds16

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

3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate (PubChem CID 58098507) has the molecular formula C37H40N6O6 and a molecular weight of 664.76 g/mol. Its IUPAC name is 3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
PubChem CID58098507
Molecular FormulaC37H40N6O6
Molecular Weight664.76 g/mol
Exact Mass664.30
IUPAC Name3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
SMILESCOCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCOC(=O)Nc3ccc(Cc4ccc(OC#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H40N6O6/c1-47-22-2-20-39-35(44)41-31-12-4-27(5-13-31)24-28-6-14-32(15-7-28)42-36(45)40-21-3-23-48-37(46)43-33-16-8-29(9-17-33)25-30-10-18-34(19-11-30)49-26-38/h4-19H,2-3,20-25H2,1H3,(H,43,46)(H2,39,41,44)(H2,40,42,45)
InChIKeyPKKDGLWQYNAJBC-UHFFFAOYSA-N
XLogP6.65
TPSA162.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 56.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?
The IUPAC name of 3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate (CID 58098507) is 3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?
The canonical SMILES for 3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate is COCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCOC(=O)Nc3ccc(Cc4ccc(OC#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?
The InChIKey is PKKDGLWQYNAJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O6/c1-47-22-2-20-39-35(44)41-31-12-4-27(5-13-31)24-28-6-14-32(15-7-28)42-36(45)40-21-3-23-48-37(46)43-33-16-8-29(9-17-33)25-30-10-18-34(19-11-30)49-26-38/h4-19H,2-3,20-25H2,1H3,(H,43,46)(H2,39,41,44)(H2,40,42,45).
What are the key properties of 3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?
3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate has a molecular weight of 664.76 g/mol, XLogP of 6.65, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(3-methoxypropylcarbamoylamino)phenyl]methyl]phenyl]carbamoylamino]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 58098507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).