methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate

C26H29N5O6S2 — CID 164530692

About methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate

methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate (PubChem CID 164530692) has the molecular formula C26H29N5O6S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate
• PubChem CID: 164530692
• Molecular Formula: C26H29N5O6S2
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.16
• IUPAC Name: methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate
• SMILES: CNC(=O)c1ccc(-c2ccc(S(=O)(=O)NCC3=CN([C@@H](Cc4ccc(OC)cc4)C(=O)OC)NN3)s2)cc1
• InChI: InChI=1S/C26H29N5O6S2/c1-27-25(32)19-8-6-18(7-9-19)23-12-13-24(38-23)39(34,35)28-15-20-16-31(30-29-20)22(26(33)37-3)14-17-4-10-21(36-2)11-5-17/h4-13,16,22,28-30H,14-15H2,1-3H3,(H,27,32)/t22-/m0/s1
• InChIKey: LKIUCQZQRKUVEV-QFIPXVFZSA-N
• XLogP: 2.01
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate?

The IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate (CID 164530692) is methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate?

The canonical SMILES for methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate is CNC(=O)c1ccc(-c2ccc(S(=O)(=O)NCC3=CN([C@@H](Cc4ccc(OC)cc4)C(=O)OC)NN3)s2)cc1.

What is the InChIKey of methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate?

The InChIKey is LKIUCQZQRKUVEV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N5O6S2/c1-27-25(32)19-8-6-18(7-9-19)23-12-13-24(38-23)39(34,35)28-15-20-16-31(30-29-20)22(26(33)37-3)14-17-4-10-21(36-2)11-5-17/h4-13,16,22,28-30H,14-15H2,1-3H3,(H,27,32)/t22-/m0/s1.

What are the key properties of methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate?

methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate has a molecular weight of 571.68 g/mol, XLogP of 2.01, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-(4-methoxyphenyl)-2-[5-[[[5-[4-(methylcarbamoyl)phenyl]thiophen-2-yl]sulfonylamino]methyl]-1,2-dihydrotriazol-3-yl]propanoate is sourced from PubChem (CID 164530692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).