N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide

C34H43N5O5 — CID 58311929

IUPACN-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide
SMILESCCCCCCNC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)Cc3ccc(NC(=O)NCCCCCO)cc3)cc2)cc1
InChIInChI=1S/C34H43N5O5/c1-2-3-4-6-21-35-34(44)39-30-19-17-28(18-20-30)37-32(42)27-13-11-26(12-14-27)31(41)24-25-9-15-29(16-10-25)38-33(43)36-22-7-5-8-23-40/h9-20,40H,2-8,21-24H2,1H3,(H,37,42)(H2,35,39,44)(H2,36,38,43)
InChIKeyFBKHCYUDJWAQFB-UHFFFAOYSA-N
MW601.75 g/mol
LogP6.35
Rot. Bonds17

About N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide

N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide (PubChem CID 58311929) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide.

Molecular Properties

Compound NameN-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide
PubChem CID58311929
Molecular FormulaC34H43N5O5
Molecular Weight601.75 g/mol
Exact Mass601.33
IUPAC NameN-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide
SMILESCCCCCCNC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)Cc3ccc(NC(=O)NCCCCCO)cc3)cc2)cc1
InChIInChI=1S/C34H43N5O5/c1-2-3-4-6-21-35-34(44)39-30-19-17-28(18-20-30)37-32(42)27-13-11-26(12-14-27)31(41)24-25-9-15-29(16-10-25)38-33(43)36-22-7-5-8-23-40/h9-20,40H,2-8,21-24H2,1H3,(H,37,42)(H2,35,39,44)(H2,36,38,43)
InChIKeyFBKHCYUDJWAQFB-UHFFFAOYSA-N
XLogP6.35
TPSA148.66 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide?
The IUPAC name of N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide (CID 58311929) is N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide.
What is the SMILES notation for N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide?
The canonical SMILES for N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide is CCCCCCNC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)Cc3ccc(NC(=O)NCCCCCO)cc3)cc2)cc1.
What is the InChIKey of N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide?
The InChIKey is FBKHCYUDJWAQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-2-3-4-6-21-35-34(44)39-30-19-17-28(18-20-30)37-32(42)27-13-11-26(12-14-27)31(41)24-25-9-15-29(16-10-25)38-33(43)36-22-7-5-8-23-40/h9-20,40H,2-8,21-24H2,1H3,(H,37,42)(H2,35,39,44)(H2,36,38,43).
What are the key properties of N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide?
N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide has a molecular weight of 601.75 g/mol, XLogP of 6.35, 17 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide is sourced from PubChem (CID 58311929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).