[1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C41H53N7O10S — CID 145158615

About [1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 145158615) has the molecular formula C41H53N7O10S and a molecular weight of 835.98 g/mol. Its IUPAC name is [1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 145158615
• Molecular Formula: C41H53N7O10S
• Molecular Weight: 835.98 g/mol
• Exact Mass: 835.36
• IUPAC Name: [1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(=O)CCCC(=O)N1CCc2c1cc(OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CNC(C)=O)C(C)C)cc1)c1scc(C)c21
• InChI: InChI=1S/C41H53N7O10S/c1-24(2)37(45-34(52)20-42-27(5)50)39(54)43-21-33(51)44-29-13-11-28(12-14-29)22-57-40(55)46(6)17-18-47(7)41(56)58-32-19-31-30(36-25(3)23-59-38(32)36)15-16-48(31)35(53)10-8-9-26(4)49/h11-14,19,23-24,37H,8-10,15-18,20-22H2,1-7H3,(H,42,50)(H,43,54)(H,44,51)(H,45,52)
• InChIKey: KDKXTVUPGLTFML-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 212.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.98
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 145158615) is [1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC(=O)CCCC(=O)N1CCc2c1cc(OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CNC(C)=O)C(C)C)cc1)c1scc(C)c21.

What is the InChIKey of [1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is KDKXTVUPGLTFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N7O10S/c1-24(2)37(45-34(52)20-42-27(5)50)39(54)43-21-33(51)44-29-13-11-28(12-14-29)22-57-40(55)46(6)17-18-47(7)41(56)58-32-19-31-30(36-25(3)23-59-38(32)36)15-16-48(31)35(53)10-8-9-26(4)49/h11-14,19,23-24,37H,8-10,15-18,20-22H2,1-7H3,(H,42,50)(H,43,54)(H,44,51)(H,45,52).

What are the key properties of [1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 835.98 g/mol, XLogP of 3.89, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-6-(5-oxohexanoyl)-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 145158615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).