(3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide

C31H34N6O — CID 69139068

IUPAC(3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)C(N)C(N)=O)cc1
InChIInChI=1S/C31H34N6O/c1-2-21-12-14-23(15-13-21)20-37-28(17-16-22-8-4-3-5-9-22)35-36-31(37)26(29(32)30(33)38)18-24-19-34-27-11-7-6-10-25(24)27/h3-15,19,26,29,34H,2,16-18,20,32H2,1H3,(H2,33,38)/t26-,29?/m1/s1
InChIKeyVASOZPUKXWXOSO-QZWVJJBASA-N
MW506.65 g/mol
LogP4.29
Rot. Bonds11

About (3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide

(3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide (PubChem CID 69139068) has the molecular formula C31H34N6O and a molecular weight of 506.65 g/mol. Its IUPAC name is (3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide.

Molecular Properties

Compound Name(3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide
PubChem CID69139068
Molecular FormulaC31H34N6O
Molecular Weight506.65 g/mol
Exact Mass506.28
IUPAC Name(3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)C(N)C(N)=O)cc1
InChIInChI=1S/C31H34N6O/c1-2-21-12-14-23(15-13-21)20-37-28(17-16-22-8-4-3-5-9-22)35-36-31(37)26(29(32)30(33)38)18-24-19-34-27-11-7-6-10-25(24)27/h3-15,19,26,29,34H,2,16-18,20,32H2,1H3,(H2,33,38)/t26-,29?/m1/s1
InChIKeyVASOZPUKXWXOSO-QZWVJJBASA-N
XLogP4.29
TPSA115.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
CID 69140479
N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide
CID 89007657
(4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide
CID 69337166
2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]propanamide
CID 68740263
(3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine
CID 68741462
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 24777944
1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 135350296
(2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide
CID 135350272
2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 68722109
N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide
CID 89007667
3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole
CID 68740794
2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 162663004

Frequently Asked Questions

What is the IUPAC name of (3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide?
The IUPAC name of (3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide (CID 69139068) is (3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide.
What is the SMILES notation for (3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide?
The canonical SMILES for (3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide is CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)C(N)C(N)=O)cc1.
What is the InChIKey of (3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide?
The InChIKey is VASOZPUKXWXOSO-QZWVJJBASA-N. The full InChI is InChI=1S/C31H34N6O/c1-2-21-12-14-23(15-13-21)20-37-28(17-16-22-8-4-3-5-9-22)35-36-31(37)26(29(32)30(33)38)18-24-19-34-27-11-7-6-10-25(24)27/h3-15,19,26,29,34H,2,16-18,20,32H2,1H3,(H2,33,38)/t26-,29?/m1/s1.
What are the key properties of (3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide?
(3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide has a molecular weight of 506.65 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 69139068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).