benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate

C44H42N2O4 — CID 21460620

IUPACbenzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
SMILESCc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccccc3)cc2)C(=O)CC(Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C44H42N2O4/c1-30-22-31(2)24-36(23-30)43(48)46(3)41(25-32-18-20-35(21-19-32)34-14-8-5-9-15-34)42(47)27-37(44(49)50-29-33-12-6-4-7-13-33)26-38-28-45-40-17-11-10-16-39(38)40/h4-24,28,37,41,45H,25-27,29H2,1-3H3
InChIKeyXQECTUKGFVEWNX-UHFFFAOYSA-N
MW662.83 g/mol
LogP8.70
Rot. Bonds13

About benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate

benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate (PubChem CID 21460620) has the molecular formula C44H42N2O4 and a molecular weight of 662.83 g/mol. Its IUPAC name is benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate.

Molecular Properties

Compound Namebenzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
PubChem CID21460620
Molecular FormulaC44H42N2O4
Molecular Weight662.83 g/mol
Exact Mass662.31
IUPAC Namebenzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
SMILESCc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccccc3)cc2)C(=O)CC(Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C44H42N2O4/c1-30-22-31(2)24-36(23-30)43(48)46(3)41(25-32-18-20-35(21-19-32)34-14-8-5-9-15-34)42(47)27-37(44(49)50-29-33-12-6-4-7-13-33)26-38-28-45-40-17-11-10-16-39(38)40/h4-24,28,37,41,45H,25-27,29H2,1-3H3
InChIKeyXQECTUKGFVEWNX-UHFFFAOYSA-N
XLogP8.70
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate?
The IUPAC name of benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate (CID 21460620) is benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate.
What is the SMILES notation for benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate?
The canonical SMILES for benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate is Cc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccccc3)cc2)C(=O)CC(Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate?
The InChIKey is XQECTUKGFVEWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2O4/c1-30-22-31(2)24-36(23-30)43(48)46(3)41(25-32-18-20-35(21-19-32)34-14-8-5-9-15-34)42(47)27-37(44(49)50-29-33-12-6-4-7-13-33)26-38-28-45-40-17-11-10-16-39(38)40/h4-24,28,37,41,45H,25-27,29H2,1-3H3.
What are the key properties of benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate?
benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate has a molecular weight of 662.83 g/mol, XLogP of 8.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate is sourced from PubChem (CID 21460620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).