methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate

C37H47N9O8 — CID 123601294

About methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate

methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate (PubChem CID 123601294) has the molecular formula C37H47N9O8 and a molecular weight of 745.84 g/mol. Its IUPAC name is methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate.

Molecular Properties

• Compound Name: methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate
• PubChem CID: 123601294
• Molecular Formula: C37H47N9O8
• Molecular Weight: 745.84 g/mol
• Exact Mass: 745.35
• IUPAC Name: methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate
• SMILES: CNC(C)C(=O)NC1CC(=O)NCc2cn(nn2)CCOc2ccc(cc2)CC(C(=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C37H47N9O8/c1-23(38-2)33(48)41-29-20-32(47)39-21-26-22-45(44-43-26)16-17-54-27-13-11-25(12-14-27)19-30(37(52)53-3)42-34(49)28(18-24-8-5-4-6-9-24)40-35(50)31-10-7-15-46(31)36(29)51/h4-6,8-9,11-14,22-23,28-31,38H,7,10,15-21H2,1-3H3,(H,39,47)(H,40,50)(H,41,48)(H,42,49)
• InChIKey: HZBHKYVVZRBDER-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 214.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.84
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate?

The IUPAC name of methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate (CID 123601294) is methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate.

What is the SMILES notation for methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate?

The canonical SMILES for methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate is CNC(C)C(=O)NC1CC(=O)NCc2cn(nn2)CCOc2ccc(cc2)CC(C(=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O.

What is the InChIKey of methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate?

The InChIKey is HZBHKYVVZRBDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N9O8/c1-23(38-2)33(48)41-29-20-32(47)39-21-26-22-45(44-43-26)16-17-54-27-13-11-25(12-14-27)19-30(37(52)53-3)42-34(49)28(18-24-8-5-4-6-9-24)40-35(50)31-10-7-15-46(31)36(29)51/h4-6,8-9,11-14,22-23,28-31,38H,7,10,15-21H2,1-3H3,(H,39,47)(H,40,50)(H,41,48)(H,42,49).

What are the key properties of methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate?

methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate has a molecular weight of 745.84 g/mol, XLogP of -0.61, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate is sourced from PubChem (CID 123601294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).