3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide

C44H57N9O7 — CID 135095381

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide (PubChem CID 135095381) has the molecular formula C44H57N9O7 and a molecular weight of 824.00 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide
• PubChem CID: 135095381
• Molecular Formula: C44H57N9O7
• Molecular Weight: 824.00 g/mol
• Exact Mass: 823.44
• IUPAC Name: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide
• SMILES: Cc1cc(C)n(Cc2cccc(C(=O)N[C@H]3CCCCNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](C)NC3=O)c2)n1
• InChI: InChI=1S/C44H57N9O7/c1-25(2)17-37-44(60)52-24-32(54)21-38(52)43(59)45-16-9-8-15-35(48-40(56)30-12-10-11-29(19-30)23-53-27(4)18-26(3)51-53)41(57)47-28(5)39(55)49-36(42(58)50-37)20-31-22-46-34-14-7-6-13-33(31)34/h6-7,10-14,18-19,22,25,28,32,35-38,46,54H,8-9,15-17,20-21,23-24H2,1-5H3,(H,45,59)(H,47,57)(H,48,56)(H,49,55)(H,50,58)/t28-,32-,35+,36+,37-,38+/m1/s1
• InChIKey: OALIDSJPHNHZGR-PEYONYGDSA-N
• XLogP: 2.15
• TPSA: 219.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.00
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide?

The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide (CID 135095381) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide.

What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide?

The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide is Cc1cc(C)n(Cc2cccc(C(=O)N[C@H]3CCCCNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](C)NC3=O)c2)n1.

What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide?

The InChIKey is OALIDSJPHNHZGR-PEYONYGDSA-N. The full InChI is InChI=1S/C44H57N9O7/c1-25(2)17-37-44(60)52-24-32(54)21-38(52)43(59)45-16-9-8-15-35(48-40(56)30-12-10-11-29(19-30)23-53-27(4)18-26(3)51-53)41(57)47-28(5)39(55)49-36(42(58)50-37)20-31-22-46-34-14-7-6-13-33(31)34/h6-7,10-14,18-19,22,25,28,32,35-38,46,54H,8-9,15-17,20-21,23-24H2,1-5H3,(H,45,59)(H,47,57)(H,48,56)(H,49,55)(H,50,58)/t28-,32-,35+,36+,37-,38+/m1/s1.

What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide?

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide has a molecular weight of 824.00 g/mol, XLogP of 2.15, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide is sourced from PubChem (CID 135095381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).