4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid

C₂₇H₃₂N₄O₄ — CID 172722238

About 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid

4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid (PubChem CID 172722238) has the molecular formula C₂₇H₃₂N₄O₄ and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid
• PubChem CID: 172722238
• Molecular Formula: C₂₇H₃₂N₄O₄
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid
• SMILES: CC(OC(=O)Nc1cn(C)c(-c2ccc(CNC(CCC3CC3)C(=O)O)cc2)n1)c1ccccc1
• InChI: InChI=1S/C27H32N4O4/c1-18(21-6-4-3-5-7-21)35-27(34)30-24-17-31(2)25(29-24)22-13-10-20(11-14-22)16-28-23(26(32)33)15-12-19-8-9-19/h3-7,10-11,13-14,17-19,23,28H,8-9,12,15-16H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: GRCSORHVNSIUFJ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid?

The IUPAC name of 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid (CID 172722238) is 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid.

What is the SMILES notation for 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid?

The canonical SMILES for 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid is CC(OC(=O)Nc1cn(C)c(-c2ccc(CNC(CCC3CC3)C(=O)O)cc2)n1)c1ccccc1.

What is the InChIKey of 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid?

The InChIKey is GRCSORHVNSIUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-18(21-6-4-3-5-7-21)35-27(34)30-24-17-31(2)25(29-24)22-13-10-20(11-14-22)16-28-23(26(32)33)15-12-19-8-9-19/h3-7,10-11,13-14,17-19,23,28H,8-9,12,15-16H2,1-2H3,(H,30,34)(H,32,33).

What are the key properties of 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid?

4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid has a molecular weight of 476.58 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 172722238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172722238 — identifiers, structure, computed properties (public domain)

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