N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide

C28H42N4O6 — CID 10075692

IUPACN-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
SMILESNCCCNCCCCN(CCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C28H42N4O6/c29-13-3-15-30-14-1-2-17-32(28(38)12-8-22-6-10-24(34)26(36)20-22)18-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)
InChIKeyVZOUDULKCUBJHR-UHFFFAOYSA-N
MW530.67 g/mol
LogP2.13
Rot. Bonds18

About N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide

N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide (PubChem CID 10075692) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
PubChem CID10075692
Molecular FormulaC28H42N4O6
Molecular Weight530.67 g/mol
Exact Mass530.31
IUPAC NameN-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
SMILESNCCCNCCCCN(CCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C28H42N4O6/c29-13-3-15-30-14-1-2-17-32(28(38)12-8-22-6-10-24(34)26(36)20-22)18-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)
InChIKeyVZOUDULKCUBJHR-UHFFFAOYSA-N
XLogP2.13
TPSA168.38 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 52.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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'}

Analyze N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide 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 N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide?
The IUPAC name of N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide (CID 10075692) is N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide.
What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide?
The canonical SMILES for N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide is NCCCNCCCCN(CCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1.
What is the InChIKey of N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide?
The InChIKey is VZOUDULKCUBJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O6/c29-13-3-15-30-14-1-2-17-32(28(38)12-8-22-6-10-24(34)26(36)20-22)18-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37).
What are the key properties of N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide?
N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide has a molecular weight of 530.67 g/mol, XLogP of 2.13, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide is sourced from PubChem (CID 10075692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).