[2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate

C47H47N7O6 — CID 58580107

IUPAC[2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate
SMILESCC(C)c1cc(-c2nn(C(=O)C(N)Cc3ccccc3)c(=O)n2-c2ccc3c(ccn3C)c2)c(OC(=O)C(N)Cc2ccccc2)cc1OC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C47H47N7O6/c1-29(2)35-27-36(42(60-46(57)39(50)25-32-17-11-6-12-18-32)28-41(35)59-45(56)38(49)24-31-15-9-5-10-16-31)43-51-54(44(55)37(48)23-30-13-7-4-8-14-30)47(58)53(43)34-19-20-40-33(26-34)21-22-52(40)3/h4-22,26-29,37-39H,23-25,48-50H2,1-3H3
InChIKeyQWKHLOBXVFAHIX-UHFFFAOYSA-N
MW805.94 g/mol
LogP5.48
Rot. Bonds14

About [2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate

[2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate (PubChem CID 58580107) has the molecular formula C47H47N7O6 and a molecular weight of 805.94 g/mol. Its IUPAC name is [2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate
PubChem CID58580107
Molecular FormulaC47H47N7O6
Molecular Weight805.94 g/mol
Exact Mass805.36
IUPAC Name[2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate
SMILESCC(C)c1cc(-c2nn(C(=O)C(N)Cc3ccccc3)c(=O)n2-c2ccc3c(ccn3C)c2)c(OC(=O)C(N)Cc2ccccc2)cc1OC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C47H47N7O6/c1-29(2)35-27-36(42(60-46(57)39(50)25-32-17-11-6-12-18-32)28-41(35)59-45(56)38(49)24-31-15-9-5-10-16-31)43-51-54(44(55)37(48)23-30-13-7-4-8-14-30)47(58)53(43)34-19-20-40-33(26-34)21-22-52(40)3/h4-22,26-29,37-39H,23-25,48-50H2,1-3H3
InChIKeyQWKHLOBXVFAHIX-UHFFFAOYSA-N
XLogP5.48
TPSA192.48 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.94
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate?
The IUPAC name of [2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate (CID 58580107) is [2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate.
What is the SMILES notation for [2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate?
The canonical SMILES for [2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate is CC(C)c1cc(-c2nn(C(=O)C(N)Cc3ccccc3)c(=O)n2-c2ccc3c(ccn3C)c2)c(OC(=O)C(N)Cc2ccccc2)cc1OC(=O)C(N)Cc1ccccc1.
What is the InChIKey of [2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate?
The InChIKey is QWKHLOBXVFAHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47N7O6/c1-29(2)35-27-36(42(60-46(57)39(50)25-32-17-11-6-12-18-32)28-41(35)59-45(56)38(49)24-31-15-9-5-10-16-31)43-51-54(44(55)37(48)23-30-13-7-4-8-14-30)47(58)53(43)34-19-20-40-33(26-34)21-22-52(40)3/h4-22,26-29,37-39H,23-25,48-50H2,1-3H3.
What are the key properties of [2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate?
[2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate has a molecular weight of 805.94 g/mol, XLogP of 5.48, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-amino-3-phenylpropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-amino-3-phenylpropanoyl)oxy-4-propan-2-ylphenyl] 2-amino-3-phenylpropanoate is sourced from PubChem (CID 58580107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).