3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid

C30H37N5O7 — CID 90907524

About 3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid

3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid (PubChem CID 90907524) has the molecular formula C30H37N5O7 and a molecular weight of 579.65 g/mol. Its IUPAC name is 3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid
• PubChem CID: 90907524
• Molecular Formula: C30H37N5O7
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.27
• IUPAC Name: 3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid
• SMILES: COc1cc(CN2C(=O)N([C@@H](CC3CC3)C(=O)NC(C)CC(=O)O)C(=O)C2(C)C)ccc1NC(=O)Nc1ccccc1
• InChI: InChI=1S/C30H37N5O7/c1-18(14-25(36)37)31-26(38)23(15-19-10-11-19)35-27(39)30(2,3)34(29(35)41)17-20-12-13-22(24(16-20)42-4)33-28(40)32-21-8-6-5-7-9-21/h5-9,12-13,16,18-19,23H,10-11,14-15,17H2,1-4H3,(H,31,38)(H,36,37)(H2,32,33,40)/t18?,23-/m0/s1
• InChIKey: OGYSSZWTZWEDPX-IMMUGOHXSA-N
• XLogP: 4.03
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid?

The IUPAC name of 3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid (CID 90907524) is 3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid.

What is the SMILES notation for 3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid?

The canonical SMILES for 3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid is COc1cc(CN2C(=O)N([C@@H](CC3CC3)C(=O)NC(C)CC(=O)O)C(=O)C2(C)C)ccc1NC(=O)Nc1ccccc1.

What is the InChIKey of 3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid?

The InChIKey is OGYSSZWTZWEDPX-IMMUGOHXSA-N. The full InChI is InChI=1S/C30H37N5O7/c1-18(14-25(36)37)31-26(38)23(15-19-10-11-19)35-27(39)30(2,3)34(29(35)41)17-20-12-13-22(24(16-20)42-4)33-28(40)32-21-8-6-5-7-9-21/h5-9,12-13,16,18-19,23H,10-11,14-15,17H2,1-4H3,(H,31,38)(H,36,37)(H2,32,33,40)/t18?,23-/m0/s1.

What are the key properties of 3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid?

3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid has a molecular weight of 579.65 g/mol, XLogP of 4.03, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid is sourced from PubChem (CID 90907524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).