4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid

C38H51N9O7 — CID 78115525

About 4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid

4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid (PubChem CID 78115525) has the molecular formula C38H51N9O7 and a molecular weight of 745.88 g/mol. Its IUPAC name is 4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid
• PubChem CID: 78115525
• Molecular Formula: C38H51N9O7
• Molecular Weight: 745.88 g/mol
• Exact Mass: 745.39
• IUPAC Name: 4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)O)CCCCNC(=O)CCc1cn2nn1)C(C)C
• InChI: InChI=1S/C38H51N9O7/c1-22(2)33(43-34(49)23(3)39-4)37(52)46-21-28-19-31(46)36(51)42-30(18-24-12-13-25-9-5-6-10-26(25)17-24)35(50)41-29(38(53)54)11-7-8-16-40-32(48)15-14-27-20-47(28)45-44-27/h5-6,9-10,12-13,17,20,22-23,28-31,33,39H,7-8,11,14-16,18-19,21H2,1-4H3,(H,40,48)(H,41,50)(H,42,51)(H,43,49)(H,53,54)
• InChIKey: QVDQJADHUGTRAE-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 216.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.88
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid?

The IUPAC name of 4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid (CID 78115525) is 4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid.

What is the SMILES notation for 4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid?

The canonical SMILES for 4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid is CNC(C)C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)O)CCCCNC(=O)CCc1cn2nn1)C(C)C.

What is the InChIKey of 4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid?

The InChIKey is QVDQJADHUGTRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N9O7/c1-22(2)33(43-34(49)23(3)39-4)37(52)46-21-28-19-31(46)36(51)42-30(18-24-12-13-25-9-5-6-10-26(25)17-24)35(50)41-29(38(53)54)11-7-8-16-40-32(48)15-14-27-20-47(28)45-44-27/h5-6,9-10,12-13,17,20,22-23,28-31,33,39H,7-8,11,14-16,18-19,21H2,1-4H3,(H,40,48)(H,41,50)(H,42,51)(H,43,49)(H,53,54).

What are the key properties of 4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid?

4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid has a molecular weight of 745.88 g/mol, XLogP of 0.85, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid is sourced from PubChem (CID 78115525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).