[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate

C41H45N3O12S2 — CID 99657442

About [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate

[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 99657442) has the molecular formula C41H45N3O12S2 and a molecular weight of 835.95 g/mol. Its IUPAC name is [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 99657442
• Molecular Formula: C41H45N3O12S2
• Molecular Weight: 835.95 g/mol
• Exact Mass: 835.24
• IUPAC Name: [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: COC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](CC(C)C)C(=O)OCC(=O)Nc2sc4c(c2C(=O)OC)CC[C@@H](C)C4)C3=O)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C41H45N3O12S2/c1-19(2)13-27(39(50)56-18-31(46)43-35-33(41(52)54-6)25-11-8-21(4)15-29(25)58-35)44-36(47)23-12-9-22(16-26(23)37(44)48)38(49)55-17-30(45)42-34-32(40(51)53-5)24-10-7-20(3)14-28(24)57-34/h9,12,16,19-21,27H,7-8,10-11,13-15,17-18H2,1-6H3,(H,42,45)(H,43,46)/t20-,21-,27+/m1/s1
• InChIKey: FQGHOPOSDVCZJI-GNMOFYLKSA-N
• XLogP: 5.62
• TPSA: 200.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.95
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 99657442) is [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](CC(C)C)C(=O)OCC(=O)Nc2sc4c(c2C(=O)OC)CC[C@@H](C)C4)C3=O)sc2c1CC[C@@H](C)C2.

What is the InChIKey of [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is FQGHOPOSDVCZJI-GNMOFYLKSA-N. The full InChI is InChI=1S/C41H45N3O12S2/c1-19(2)13-27(39(50)56-18-31(46)43-35-33(41(52)54-6)25-11-8-21(4)15-29(25)58-35)44-36(47)23-12-9-22(16-26(23)37(44)48)38(49)55-17-30(45)42-34-32(40(51)53-5)24-10-7-20(3)14-28(24)57-34/h9,12,16,19-21,27H,7-8,10-11,13-15,17-18H2,1-6H3,(H,42,45)(H,43,46)/t20-,21-,27+/m1/s1.

What are the key properties of [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 835.95 g/mol, XLogP of 5.62, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 99657442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).