Methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C₂₆H₃₁N₃O₇S — CID 139497139

About Methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

Methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497139) has the molecular formula C₂₆H₃₁N₃O₇S and a molecular weight of 529.62 g/mol. Its IUPAC name is methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 139497139
• Molecular Formula: C₂₆H₃₁N₃O₇S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.19
• IUPAC Name: methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(C(=O)c2cn(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c3ccccc23)n1
• InChI: InChI=1S/C26H31N3O7S/c1-25(2,3)20(28-24(33)36-26(4,5)6)23(32)35-14-29-12-16(15-10-8-9-11-18(15)29)19(30)21-27-17(13-37-21)22(31)34-7/h8-13,20H,14H2,1-7H3,(H,28,33)/t20-/m1/s1
• InChIKey: PFIAFWKRPBBRMX-HXUWFJFHSA-N
• XLogP: 4.56
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of Methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497139) is methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for Methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for Methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c3ccccc23)n1.

What is the InChIKey of Methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The InChIKey is PFIAFWKRPBBRMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31N3O7S/c1-25(2,3)20(28-24(33)36-26(4,5)6)23(32)35-14-29-12-16(15-10-8-9-11-18(15)29)19(30)21-27-17(13-37-21)22(31)34-7/h8-13,20H,14H2,1-7H3,(H,28,33)/t20-/m1/s1.

What are the key properties of Methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

Methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[1-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139497139 — identifiers, structure, computed properties (public domain)

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