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

C32H41N3O6 — CID 101096528

IUPACN-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
SMILESO=C(CCc1ccc(O)c(O)c1)NCCCN(CCCCNCc1ccccc1)C(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C32H41N3O6/c36-27-13-9-24(21-29(27)38)11-15-31(40)34-18-6-20-35(19-5-4-17-33-23-26-7-2-1-3-8-26)32(41)16-12-25-10-14-28(37)30(39)22-25/h1-3,7-10,13-14,21-22,33,36-39H,4-6,11-12,15-20,23H2,(H,34,40)
InChIKeyPCGMRBKPQHMPEA-UHFFFAOYSA-N
MW563.70 g/mol
LogP3.98
Rot. Bonds17

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

N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide (PubChem CID 101096528) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
PubChem CID101096528
Molecular FormulaC32H41N3O6
Molecular Weight563.70 g/mol
Exact Mass563.30
IUPAC NameN-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
SMILESO=C(CCc1ccc(O)c(O)c1)NCCCN(CCCCNCc1ccccc1)C(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C32H41N3O6/c36-27-13-9-24(21-29(27)38)11-15-31(40)34-18-6-20-35(19-5-4-17-33-23-26-7-2-1-3-8-26)32(41)16-12-25-10-14-28(37)30(39)22-25/h1-3,7-10,13-14,21-22,33,36-39H,4-6,11-12,15-20,23H2,(H,34,40)
InChIKeyPCGMRBKPQHMPEA-UHFFFAOYSA-N
XLogP3.98
TPSA142.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 53.98
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'}

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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
10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium
CID 155518953
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dihydroxyphenyl)-N-[3-(3,4-dihydroxyphenyl)propanoyl]propanamide
CID 67172606
2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide
CID 71541168
3-(benzylamino)-N-(2-phenylethyl)propanamide
CID 109018924
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
3-(benzylamino)-N,N-dipropylpropanamide
CID 109018966
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide
CID 60566428
3-(3-aminophenyl)-N-(3-phenylpropyl)propanamide
CID 28713423
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide?
The IUPAC name of N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide (CID 101096528) is N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide.
What is the SMILES notation for N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide?
The canonical SMILES for N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide is O=C(CCc1ccc(O)c(O)c1)NCCCN(CCCCNCc1ccccc1)C(=O)CCc1ccc(O)c(O)c1.
What is the InChIKey of N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide?
The InChIKey is PCGMRBKPQHMPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6/c36-27-13-9-24(21-29(27)38)11-15-31(40)34-18-6-20-35(19-5-4-17-33-23-26-7-2-1-3-8-26)32(41)16-12-25-10-14-28(37)30(39)22-25/h1-3,7-10,13-14,21-22,33,36-39H,4-6,11-12,15-20,23H2,(H,34,40).
What are the key properties of N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide?
N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide has a molecular weight of 563.70 g/mol, XLogP of 3.98, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide is sourced from PubChem (CID 101096528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).