2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid

C38H52N6O6 — CID 137223922

About 2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid

2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid (PubChem CID 137223922) has the molecular formula C38H52N6O6 and a molecular weight of 688.87 g/mol. Its IUPAC name is 2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid
• PubChem CID: 137223922
• Molecular Formula: C38H52N6O6
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.39
• IUPAC Name: 2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid
• SMILES: CNCCCN(C)CCCN(C)C(=O)c1c#cc(-n2nc(C(=O)NC(C(=O)O)C3CCCCC3)cc2-c2c(O)cccc2OC)c(C(C)C)c1
• InChI: InChI=1S/C38H52N6O6/c1-25(2)28-23-27(37(47)43(5)22-12-21-42(4)20-11-19-39-3)17-18-30(28)44-31(34-32(45)15-10-16-33(34)50-6)24-29(41-44)36(46)40-35(38(48)49)26-13-8-7-9-14-26/h10,15-16,23-26,35,39,45H,7-9,11-14,19-22H2,1-6H3,(H,40,46)(H,48,49)
• InChIKey: NZZZPXBCIRCTRE-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 149.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid (CID 137223922) is 2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid is CNCCCN(C)CCCN(C)C(=O)c1c#cc(-n2nc(C(=O)NC(C(=O)O)C3CCCCC3)cc2-c2c(O)cccc2OC)c(C(C)C)c1.

What is the InChIKey of 2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid?

The InChIKey is NZZZPXBCIRCTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N6O6/c1-25(2)28-23-27(37(47)43(5)22-12-21-42(4)20-11-19-39-3)17-18-30(28)44-31(34-32(45)15-10-16-33(34)50-6)24-29(41-44)36(46)40-35(38(48)49)26-13-8-7-9-14-26/h10,15-16,23-26,35,39,45H,7-9,11-14,19-22H2,1-6H3,(H,40,46)(H,48,49).

What are the key properties of 2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid?

2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid has a molecular weight of 688.87 g/mol, XLogP of 4.74, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 137223922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).