2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid

C30H42N4O4 — CID 122641381

About 2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid

2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid (PubChem CID 122641381) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid
• PubChem CID: 122641381
• Molecular Formula: C30H42N4O4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: 2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid
• SMILES: CC/C(=C\c1ccccc1)C1CC1N(C(=O)OC(C)(C)C)C1CCC(NCc2cnn(CC(=O)O)c2)CC1
• InChI: InChI=1S/C30H42N4O4/c1-5-23(15-21-9-7-6-8-10-21)26-16-27(26)34(29(37)38-30(2,3)4)25-13-11-24(12-14-25)31-17-22-18-32-33(19-22)20-28(35)36/h6-10,15,18-19,24-27,31H,5,11-14,16-17,20H2,1-4H3,(H,35,36)/b23-15+
• InChIKey: YEQFODQZRAGTOZ-HZHRSRAPSA-N
• XLogP: 5.49
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid (CID 122641381) is 2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid is CC/C(=C\c1ccccc1)C1CC1N(C(=O)OC(C)(C)C)C1CCC(NCc2cnn(CC(=O)O)c2)CC1.

What is the InChIKey of 2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid?

The InChIKey is YEQFODQZRAGTOZ-HZHRSRAPSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-5-23(15-21-9-7-6-8-10-21)26-16-27(26)34(29(37)38-30(2,3)4)25-13-11-24(12-14-25)31-17-22-18-32-33(19-22)20-28(35)36/h6-10,15,18-19,24-27,31H,5,11-14,16-17,20H2,1-4H3,(H,35,36)/b23-15+.

What are the key properties of 2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid?

2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid has a molecular weight of 522.69 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 122641381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).