N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide

C35H45N5O6 — CID 58311941

IUPACN-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide
SMILESO=C(NCCCCCO)Nc1ccc(CCC(=O)c2ccc(C(=O)NCc3ccc(NC(=O)NCCCCCO)cc3)cc2)cc1
InChIInChI=1S/C35H45N5O6/c41-23-5-1-3-21-36-34(45)39-30-16-7-26(8-17-30)11-20-32(43)28-12-14-29(15-13-28)33(44)38-25-27-9-18-31(19-10-27)40-35(46)37-22-4-2-6-24-42/h7-10,12-19,41-42H,1-6,11,20-25H2,(H,38,44)(H2,36,39,45)(H2,37,40,46)
InChIKeyBHSYOFUAQJXJEO-UHFFFAOYSA-N
MW631.77 g/mol
LogP5.00
Rot. Bonds19

About N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide

N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide (PubChem CID 58311941) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide.

Molecular Properties

Compound NameN-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide
PubChem CID58311941
Molecular FormulaC35H45N5O6
Molecular Weight631.77 g/mol
Exact Mass631.34
IUPAC NameN-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide
SMILESO=C(NCCCCCO)Nc1ccc(CCC(=O)c2ccc(C(=O)NCc3ccc(NC(=O)NCCCCCO)cc3)cc2)cc1
InChIInChI=1S/C35H45N5O6/c41-23-5-1-3-21-36-34(45)39-30-16-7-26(8-17-30)11-20-32(43)28-12-14-29(15-13-28)33(44)38-25-27-9-18-31(19-10-27)40-35(46)37-22-4-2-6-24-42/h7-10,12-19,41-42H,1-6,11,20-25H2,(H,38,44)(H2,36,39,45)(H2,37,40,46)
InChIKeyBHSYOFUAQJXJEO-UHFFFAOYSA-N
XLogP5.00
TPSA168.89 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 55.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide?
The IUPAC name of N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide (CID 58311941) is N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide.
What is the SMILES notation for N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide?
The canonical SMILES for N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide is O=C(NCCCCCO)Nc1ccc(CCC(=O)c2ccc(C(=O)NCc3ccc(NC(=O)NCCCCCO)cc3)cc2)cc1.
What is the InChIKey of N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide?
The InChIKey is BHSYOFUAQJXJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O6/c41-23-5-1-3-21-36-34(45)39-30-16-7-26(8-17-30)11-20-32(43)28-12-14-29(15-13-28)33(44)38-25-27-9-18-31(19-10-27)40-35(46)37-22-4-2-6-24-42/h7-10,12-19,41-42H,1-6,11,20-25H2,(H,38,44)(H2,36,39,45)(H2,37,40,46).
What are the key properties of N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide?
N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide has a molecular weight of 631.77 g/mol, XLogP of 5.00, 19 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide is sourced from PubChem (CID 58311941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).