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

C33H33N3O6 — CID 44569120

IUPAC(2S)-3-(1H-indol-3-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](Cc2c[nH]c3ccccc23)C(=O)O)c2c[nH]c3ccc(OC)cc23)cc1
InChIInChI=1S/C33H33N3O6/c1-41-23-10-7-20(8-11-23)26(28-19-35-30-13-12-24(42-2)17-27(28)30)16-22(37)9-14-32(38)36-31(33(39)40)15-21-18-34-29-6-4-3-5-25(21)29/h3-8,10-13,17-19,26,31,34-35H,9,14-16H2,1-2H3,(H,36,38)(H,39,40)/t26?,31-/m0/s1
InChIKeyMGQQTHHXUITTTB-VXPBITRUSA-N
MW567.64 g/mol
LogP5.35
Rot. Bonds13

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

(2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid (PubChem CID 44569120) has the molecular formula C33H33N3O6 and a molecular weight of 567.64 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid
PubChem CID44569120
Molecular FormulaC33H33N3O6
Molecular Weight567.64 g/mol
Exact Mass567.24
IUPAC Name(2S)-3-(1H-indol-3-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](Cc2c[nH]c3ccccc23)C(=O)O)c2c[nH]c3ccc(OC)cc23)cc1
InChIInChI=1S/C33H33N3O6/c1-41-23-10-7-20(8-11-23)26(28-19-35-30-13-12-24(42-2)17-27(28)30)16-22(37)9-14-32(38)36-31(33(39)40)15-21-18-34-29-6-4-3-5-25(21)29/h3-8,10-13,17-19,26,31,34-35H,9,14-16H2,1-2H3,(H,36,38)(H,39,40)/t26?,31-/m0/s1
InChIKeyMGQQTHHXUITTTB-VXPBITRUSA-N
XLogP5.35
TPSA133.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid (CID 44569120) is (2S)-3-(1H-indol-3-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-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-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](Cc2c[nH]c3ccccc23)C(=O)O)c2c[nH]c3ccc(OC)cc23)cc1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid?
The InChIKey is MGQQTHHXUITTTB-VXPBITRUSA-N. The full InChI is InChI=1S/C33H33N3O6/c1-41-23-10-7-20(8-11-23)26(28-19-35-30-13-12-24(42-2)17-27(28)30)16-22(37)9-14-32(38)36-31(33(39)40)15-21-18-34-29-6-4-3-5-25(21)29/h3-8,10-13,17-19,26,31,34-35H,9,14-16H2,1-2H3,(H,36,38)(H,39,40)/t26?,31-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid has a molecular weight of 567.64 g/mol, XLogP of 5.35, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]propanoic acid is sourced from PubChem (CID 44569120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).