(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid

C28H30N4O6 — CID 44569135

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c2c[nH]c3ccc(OC)cc23)cc1
InChIInChI=1S/C28H30N4O6/c1-37-20-6-3-17(4-7-20)22(24-15-30-25-9-8-21(38-2)13-23(24)25)12-19(33)5-10-27(34)32-26(28(35)36)11-18-14-29-16-31-18/h3-4,6-9,13-16,22,26,30H,5,10-12H2,1-2H3,(H,29,31)(H,32,34)(H,35,36)/t22?,26-/m0/s1
InChIKeyPYZYHICKUZAODG-XGCAABAXSA-N
MW518.57 g/mol
LogP3.59
Rot. Bonds13

About (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid (PubChem CID 44569135) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid
PubChem CID44569135
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c2c[nH]c3ccc(OC)cc23)cc1
InChIInChI=1S/C28H30N4O6/c1-37-20-6-3-17(4-7-20)22(24-15-30-25-9-8-21(38-2)13-23(24)25)12-19(33)5-10-27(34)32-26(28(35)36)11-18-14-29-16-31-18/h3-4,6-9,13-16,22,26,30H,5,10-12H2,1-2H3,(H,29,31)(H,32,34)(H,35,36)/t22?,26-/m0/s1
InChIKeyPYZYHICKUZAODG-XGCAABAXSA-N
XLogP3.59
TPSA146.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid (CID 44569135) is (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid is COc1ccc(C(CC(=O)CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c2c[nH]c3ccc(OC)cc23)cc1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid?
The InChIKey is PYZYHICKUZAODG-XGCAABAXSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-37-20-6-3-17(4-7-20)22(24-15-30-25-9-8-21(38-2)13-23(24)25)12-19(33)5-10-27(34)32-26(28(35)36)11-18-14-29-16-31-18/h3-4,6-9,13-16,22,26,30H,5,10-12H2,1-2H3,(H,29,31)(H,32,34)(H,35,36)/t22?,26-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid has a molecular weight of 518.57 g/mol, XLogP of 3.59, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid is sourced from PubChem (CID 44569135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).