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

C28H42N4O6 — CID 67172606

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

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

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide (PubChem CID 67172606) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide
PubChem CID67172606
Molecular FormulaC28H42N4O6
Molecular Weight530.67 g/mol
Exact Mass530.31
IUPAC NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide
SMILESNCCCNCCCCNCCCN(C(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C28H42N4O6/c29-13-3-16-30-14-1-2-15-31-17-4-18-32(27(37)11-7-21-5-9-23(33)25(35)19-21)28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,30-31,33-36H,1-4,7-8,11-18,29H2
InChIKeyHSDOQVDMYCJLJL-UHFFFAOYSA-N
XLogP2.13
TPSA168.38 Ų
H-Bond Donors7
H-Bond Acceptors9
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 ≤ 109

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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Related Compounds

N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide
CID 101096520
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-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 145301444
N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 146199362
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
3-(3,4-dihydroxyphenyl)propanehydrazide
CID 3746537
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid
CID 175384672
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
CID 159860777
CID 159860777

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide?
The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide (CID 67172606) is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide.
What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide?
The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide is NCCCNCCCCNCCCN(C(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1.
What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide?
The InChIKey is HSDOQVDMYCJLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O6/c29-13-3-16-30-14-1-2-15-31-17-4-18-32(27(37)11-7-21-5-9-23(33)25(35)19-21)28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,30-31,33-36H,1-4,7-8,11-18,29H2.
What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide?
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide has a molecular weight of 530.67 g/mol, XLogP of 2.13, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide is sourced from PubChem (CID 67172606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).