[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate

C42H42N4O5 — CID 10394816

IUPAC[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate
SMILESCC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C42H42N4O5/c1-41(2,35(25-19-29-11-7-5-8-12-29)45-37(47)33-21-15-31(27-43)16-22-33)39(49)51-40(50)42(3,4)36(26-20-30-13-9-6-10-14-30)46-38(48)34-23-17-32(28-44)18-24-34/h5-18,21-24,35-36H,19-20,25-26H2,1-4H3,(H,45,47)(H,46,48)
InChIKeyHQNCLEFIYXURJH-UHFFFAOYSA-N
MW682.82 g/mol
LogP6.71
Rot. Bonds14

About [3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate

[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate (PubChem CID 10394816) has the molecular formula C42H42N4O5 and a molecular weight of 682.82 g/mol. Its IUPAC name is [3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate.

Molecular Properties

Compound Name[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate
PubChem CID10394816
Molecular FormulaC42H42N4O5
Molecular Weight682.82 g/mol
Exact Mass682.32
IUPAC Name[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate
SMILESCC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C42H42N4O5/c1-41(2,35(25-19-29-11-7-5-8-12-29)45-37(47)33-21-15-31(27-43)16-22-33)39(49)51-40(50)42(3,4)36(26-20-30-13-9-6-10-14-30)46-38(48)34-23-17-32(28-44)18-24-34/h5-18,21-24,35-36H,19-20,25-26H2,1-4H3,(H,45,47)(H,46,48)
InChIKeyHQNCLEFIYXURJH-UHFFFAOYSA-N
XLogP6.71
TPSA149.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate?
The IUPAC name of [3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate (CID 10394816) is [3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate.
What is the SMILES notation for [3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate?
The canonical SMILES for [3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate is CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate?
The InChIKey is HQNCLEFIYXURJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O5/c1-41(2,35(25-19-29-11-7-5-8-12-29)45-37(47)33-21-15-31(27-43)16-22-33)39(49)51-40(50)42(3,4)36(26-20-30-13-9-6-10-14-30)46-38(48)34-23-17-32(28-44)18-24-34/h5-18,21-24,35-36H,19-20,25-26H2,1-4H3,(H,45,47)(H,46,48).
What are the key properties of [3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate?
[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate has a molecular weight of 682.82 g/mol, XLogP of 6.71, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl] 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoate is sourced from PubChem (CID 10394816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).