methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate

C26H29N3O6S — CID 4985438

About methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate

methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate (PubChem CID 4985438) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate
• PubChem CID: 4985438
• Molecular Formula: C26H29N3O6S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.18
• IUPAC Name: methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate
• SMILES: CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C26H29N3O6S/c1-5-26(2,3)28-24(32)22(19-8-6-14-35-19)29(18-12-10-17(11-13-18)25(33)34-4)21(30)16-27-23(31)20-9-7-15-36-20/h6-15,22H,5,16H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: XDECNUNQBRPCIH-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate (CID 4985438) is methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate is CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate?

The InChIKey is XDECNUNQBRPCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-5-26(2,3)28-24(32)22(19-8-6-14-35-19)29(18-12-10-17(11-13-18)25(33)34-4)21(30)16-27-23(31)20-9-7-15-36-20/h6-15,22H,5,16H2,1-4H3,(H,27,31)(H,28,32).

What are the key properties of methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate?

methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate has a molecular weight of 511.60 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate is sourced from PubChem (CID 4985438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).