N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide

C43H61N5O13 — CID 53339363

IUPACN-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide
SMILESCCc1c(CNC(=O)CCC(=O)NCCCOCCOCCOCCCN)c(CC)c(CNC(=O)c2ccc(O)c(O)c2O)c(CC)c1CNC(=O)c1ccc(O)c(O)c1O
InChIInChI=1S/C43H61N5O13/c1-4-26-31(23-46-37(52)14-13-36(51)45-16-8-18-60-20-22-61-21-19-59-17-7-15-44)27(5-2)33(25-48-43(58)30-10-12-35(50)41(56)39(30)54)28(6-3)32(26)24-47-42(57)29-9-11-34(49)40(55)38(29)53/h9-12,49-50,53-56H,4-8,13-25,44H2,1-3H3,(H,45,51)(H,46,52)(H,47,57)(H,48,58)
InChIKeyCSAWLRITYUTKOF-UHFFFAOYSA-N
MW855.98 g/mol
LogP2.77
Rot. Bonds27

About N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide

N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide (PubChem CID 53339363) has the molecular formula C43H61N5O13 and a molecular weight of 855.98 g/mol. Its IUPAC name is N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide.

Molecular Properties

Compound NameN-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide
PubChem CID53339363
Molecular FormulaC43H61N5O13
Molecular Weight855.98 g/mol
Exact Mass855.43
IUPAC NameN-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide
SMILESCCc1c(CNC(=O)CCC(=O)NCCCOCCOCCOCCCN)c(CC)c(CNC(=O)c2ccc(O)c(O)c2O)c(CC)c1CNC(=O)c1ccc(O)c(O)c1O
InChIInChI=1S/C43H61N5O13/c1-4-26-31(23-46-37(52)14-13-36(51)45-16-8-18-60-20-22-61-21-19-59-17-7-15-44)27(5-2)33(25-48-43(58)30-10-12-35(50)41(56)39(30)54)28(6-3)32(26)24-47-42(57)29-9-11-34(49)40(55)38(29)53/h9-12,49-50,53-56H,4-8,13-25,44H2,1-3H3,(H,45,51)(H,46,52)(H,47,57)(H,48,58)
InChIKeyCSAWLRITYUTKOF-UHFFFAOYSA-N
XLogP2.77
TPSA291.49 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.98
LogP ≤ 52.77
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide?
The IUPAC name of N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide (CID 53339363) is N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide.
What is the SMILES notation for N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide?
The canonical SMILES for N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide is CCc1c(CNC(=O)CCC(=O)NCCCOCCOCCOCCCN)c(CC)c(CNC(=O)c2ccc(O)c(O)c2O)c(CC)c1CNC(=O)c1ccc(O)c(O)c1O.
What is the InChIKey of N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide?
The InChIKey is CSAWLRITYUTKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N5O13/c1-4-26-31(23-46-37(52)14-13-36(51)45-16-8-18-60-20-22-61-21-19-59-17-7-15-44)27(5-2)33(25-48-43(58)30-10-12-35(50)41(56)39(30)54)28(6-3)32(26)24-47-42(57)29-9-11-34(49)40(55)38(29)53/h9-12,49-50,53-56H,4-8,13-25,44H2,1-3H3,(H,45,51)(H,46,52)(H,47,57)(H,48,58).
What are the key properties of N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide?
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide has a molecular weight of 855.98 g/mol, XLogP of 2.77, 27 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide is sourced from PubChem (CID 53339363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).