2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid

C35H52N10O7 — CID 123875577

About 2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid

2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid (PubChem CID 123875577) has the molecular formula C35H52N10O7 and a molecular weight of 724.86 g/mol. Its IUPAC name is 2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid
• PubChem CID: 123875577
• Molecular Formula: C35H52N10O7
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.40
• IUPAC Name: 2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid
• SMILES: CNC(C)C(=O)NC1CCCCNC(=O)CCc2cn(nn2)CCN(CC(=O)O)CCNC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C35H52N10O7/c1-24(36-2)32(49)39-27-11-6-7-15-37-30(46)14-13-26-22-44(42-41-26)20-19-43(23-31(47)48)18-16-38-33(50)28(21-25-9-4-3-5-10-25)40-34(51)29-12-8-17-45(29)35(27)52/h3-5,9-10,22,24,27-29,36H,6-8,11-21,23H2,1-2H3,(H,37,46)(H,38,50)(H,39,49)(H,40,51)(H,47,48)
• InChIKey: KEQLPMFOYZJZKG-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 219.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid?

The IUPAC name of 2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid (CID 123875577) is 2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid.

What is the SMILES notation for 2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid?

The canonical SMILES for 2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid is CNC(C)C(=O)NC1CCCCNC(=O)CCc2cn(nn2)CCN(CC(=O)O)CCNC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O.

What is the InChIKey of 2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid?

The InChIKey is KEQLPMFOYZJZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N10O7/c1-24(36-2)32(49)39-27-11-6-7-15-37-30(46)14-13-26-22-44(42-41-26)20-19-43(23-31(47)48)18-16-38-33(50)28(21-25-9-4-3-5-10-25)40-34(51)29-12-8-17-45(29)35(27)52/h3-5,9-10,22,24,27-29,36H,6-8,11-21,23H2,1-2H3,(H,37,46)(H,38,50)(H,39,49)(H,40,51)(H,47,48).

What are the key properties of 2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid?

2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid has a molecular weight of 724.86 g/mol, XLogP of -1.18, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid is sourced from PubChem (CID 123875577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).