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

C25H35N3O6 — CID 101096520

IUPACN-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide
SMILESNCCCN(CCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C25H35N3O6/c26-12-3-15-28(25(34)11-7-19-5-9-21(30)23(32)17-19)14-2-1-13-27-24(33)10-6-18-4-8-20(29)22(31)16-18/h4-5,8-9,16-17,29-32H,1-3,6-7,10-15,26H2,(H,27,33)
InChIKeyLMPWHHKYDRFIOT-UHFFFAOYSA-N
MW473.57 g/mol
LogP2.15
Rot. Bonds14

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

N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide (PubChem CID 101096520) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide
PubChem CID101096520
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC NameN-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide
SMILESNCCCN(CCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C25H35N3O6/c26-12-3-15-28(25(34)11-7-19-5-9-21(30)23(32)17-19)14-2-1-13-27-24(33)10-6-18-4-8-20(29)22(31)16-18/h4-5,8-9,16-17,29-32H,1-3,6-7,10-15,26H2,(H,27,33)
InChIKeyLMPWHHKYDRFIOT-UHFFFAOYSA-N
XLogP2.15
TPSA156.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide with MolForge

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Related Compounds

N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
CID 163322636
N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
CID 101096528
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide
CID 67172606
10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium
CID 155518953
N-(4-aminobutyl)-3-(4-aminophenyl)propanamide
CID 115341376
3-(3,4-dihydroxyphenyl)propanehydrazide
CID 3746537
N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 145301444
3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate
CID 118860312
N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 146199362
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
2-[3-(3,4-dihydroxyphenyl)propanoylamino]ethyl 2-methylprop-2-enoate
CID 170552247

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide?
The IUPAC name of N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide (CID 101096520) is N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide.
What is the SMILES notation for N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide?
The canonical SMILES for N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide is NCCCN(CCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1.
What is the InChIKey of N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide?
The InChIKey is LMPWHHKYDRFIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6/c26-12-3-15-28(25(34)11-7-19-5-9-21(30)23(32)17-19)14-2-1-13-27-24(33)10-6-18-4-8-20(29)22(31)16-18/h4-5,8-9,16-17,29-32H,1-3,6-7,10-15,26H2,(H,27,33).
What are the key properties of N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide?
N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide has a molecular weight of 473.57 g/mol, XLogP of 2.15, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide is sourced from PubChem (CID 101096520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).