5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C30H41N3O8 — CID 174983876

About 5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 174983876) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is 5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 174983876
• Molecular Formula: C30H41N3O8
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: 5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CC(CC(Cc1ccc(O)c(NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)c1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H41N3O8/c1-18(2)25(33-28(38)40-17-20-10-8-7-9-11-20)26(35)32-23-16-21(12-13-24(23)34)15-22(14-19(3)27(36)37)31-29(39)41-30(4,5)6/h7-13,16,18-19,22,25,34H,14-15,17H2,1-6H3,(H,31,39)(H,32,35)(H,33,38)(H,36,37)
• InChIKey: MXRYLJRSMFLDHA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 163.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of 5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 174983876) is 5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for 5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for 5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(CC(Cc1ccc(O)c(NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)c1)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is MXRYLJRSMFLDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-18(2)25(33-28(38)40-17-20-10-8-7-9-11-20)26(35)32-23-16-21(12-13-24(23)34)15-22(14-19(3)27(36)37)31-29(39)41-30(4,5)6/h7-13,16,18-19,22,25,34H,14-15,17H2,1-6H3,(H,31,39)(H,32,35)(H,33,38)(H,36,37).

What are the key properties of 5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 571.67 g/mol, XLogP of 4.83, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 174983876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).