(2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid

C30H30N2O6S — CID 68814696

About (2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid

(2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 68814696) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is (2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
• PubChem CID: 68814696
• Molecular Formula: C30H30N2O6S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.18
• IUPAC Name: (2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)n(Cc3ccccc3)c3ccc(OC)cc23)C(=O)O)cc1
• InChI: InChI=1S/C30H30N2O6S/c1-4-5-17-38-23-11-14-25(15-12-23)39(35,36)31-28(30(33)34)19-26-21(2)32(20-22-9-7-6-8-10-22)29-16-13-24(37-3)18-27(26)29/h6-16,18,28,31H,17,19-20H2,1-3H3,(H,33,34)/t28-/m0/s1
• InChIKey: NBDNTRPQGNCRGY-NDEPHWFRSA-N
• XLogP: 4.38
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid (CID 68814696) is (2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid is CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)n(Cc3ccccc3)c3ccc(OC)cc23)C(=O)O)cc1.

What is the InChIKey of (2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid?

The InChIKey is NBDNTRPQGNCRGY-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-4-5-17-38-23-11-14-25(15-12-23)39(35,36)31-28(30(33)34)19-26-21(2)32(20-22-9-7-6-8-10-22)29-16-13-24(37-3)18-27(26)29/h6-16,18,28,31H,17,19-20H2,1-3H3,(H,33,34)/t28-/m0/s1.

What are the key properties of (2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid?

(2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 546.65 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 68814696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).