methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C26H33N5O6S2 — CID 98420254

About methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 98420254) has the molecular formula C26H33N5O6S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 98420254
• Molecular Formula: C26H33N5O6S2
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.19
• IUPAC Name: methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CC[C@@H](C)n1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
• InChI: InChI=1S/C26H33N5O6S2/c1-6-16(2)31-24(19-8-7-9-20(14-19)39(34,35)30-10-12-37-13-11-30)28-29-26(31)38-15-21(32)23-17(3)22(18(4)27-23)25(33)36-5/h7-9,14,16,27H,6,10-13,15H2,1-5H3/t16-/m1/s1
• InChIKey: KUFJAIQLVVKZNO-MRXNPFEDSA-N
• XLogP: 3.64
• TPSA: 136.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 98420254) is methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CC[C@@H](C)n1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.

What is the InChIKey of methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is KUFJAIQLVVKZNO-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H33N5O6S2/c1-6-16(2)31-24(19-8-7-9-20(14-19)39(34,35)30-10-12-37-13-11-30)28-29-26(31)38-15-21(32)23-17(3)22(18(4)27-23)25(33)36-5/h7-9,14,16,27H,6,10-13,15H2,1-5H3/t16-/m1/s1.

What are the key properties of methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 98420254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).