3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide

C45H40N8O6 — CID 10259687

IUPAC3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide
SMILESNc1cccc(C(=O)Nc2cc(NC(=O)c3ccccc3)cc(C(=O)NCCCNC(=O)c3cc(NC(=O)c4ccccc4)cc(NC(=O)c4cccc(N)c4)c3)c2)c1
InChIInChI=1S/C45H40N8O6/c46-34-16-7-14-30(20-34)44(58)52-38-24-32(22-36(26-38)50-42(56)28-10-3-1-4-11-28)40(54)48-18-9-19-49-41(55)33-23-37(51-43(57)29-12-5-2-6-13-29)27-39(25-33)53-45(59)31-15-8-17-35(47)21-31/h1-8,10-17,20-27H,9,18-19,46-47H2,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59)
InChIKeyUBFKPAVPIFTVPX-UHFFFAOYSA-N
MW788.87 g/mol
LogP6.41
Rot. Bonds14

About 3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide

3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide (PubChem CID 10259687) has the molecular formula C45H40N8O6 and a molecular weight of 788.87 g/mol. Its IUPAC name is 3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide.

Molecular Properties

Compound Name3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide
PubChem CID10259687
Molecular FormulaC45H40N8O6
Molecular Weight788.87 g/mol
Exact Mass788.31
IUPAC Name3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide
SMILESNc1cccc(C(=O)Nc2cc(NC(=O)c3ccccc3)cc(C(=O)NCCCNC(=O)c3cc(NC(=O)c4ccccc4)cc(NC(=O)c4cccc(N)c4)c3)c2)c1
InChIInChI=1S/C45H40N8O6/c46-34-16-7-14-30(20-34)44(58)52-38-24-32(22-36(26-38)50-42(56)28-10-3-1-4-11-28)40(54)48-18-9-19-49-41(55)33-23-37(51-43(57)29-12-5-2-6-13-29)27-39(25-33)53-45(59)31-15-8-17-35(47)21-31/h1-8,10-17,20-27H,9,18-19,46-47H2,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59)
InChIKeyUBFKPAVPIFTVPX-UHFFFAOYSA-N
XLogP6.41
TPSA226.64 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.87
LogP ≤ 56.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 121331562
3,5-dibenzamido-N-phenylbenzamide
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3-amino-N-(4-phenylphenyl)benzamide
CID 757806
N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
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3-amino-N-[3-(ethylsulfonylamino)propyl]benzamide
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N-(2-benzamidoethyl)-3-(carbamoylamino)benzamide
CID 38205035
N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-benzamidobenzamide
CID 92659801
3-amino-N-(5,5,5-trifluoropentyl)benzamide
CID 113326624
3-amino-N-[3-[benzyl(methyl)amino]propyl]benzamide;dihydrochloride
CID 119835670

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide?
The IUPAC name of 3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide (CID 10259687) is 3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide.
What is the SMILES notation for 3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide?
The canonical SMILES for 3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide is Nc1cccc(C(=O)Nc2cc(NC(=O)c3ccccc3)cc(C(=O)NCCCNC(=O)c3cc(NC(=O)c4ccccc4)cc(NC(=O)c4cccc(N)c4)c3)c2)c1.
What is the InChIKey of 3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide?
The InChIKey is UBFKPAVPIFTVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N8O6/c46-34-16-7-14-30(20-34)44(58)52-38-24-32(22-36(26-38)50-42(56)28-10-3-1-4-11-28)40(54)48-18-9-19-49-41(55)33-23-37(51-43(57)29-12-5-2-6-13-29)27-39(25-33)53-45(59)31-15-8-17-35(47)21-31/h1-8,10-17,20-27H,9,18-19,46-47H2,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59).
What are the key properties of 3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide?
3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide has a molecular weight of 788.87 g/mol, XLogP of 6.41, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide is sourced from PubChem (CID 10259687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).