(3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid

C36H43N5O6 — CID 69139509

About (3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid

(3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid (PubChem CID 69139509) has the molecular formula C36H43N5O6 and a molecular weight of 641.77 g/mol. Its IUPAC name is (3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid
• PubChem CID: 69139509
• Molecular Formula: C36H43N5O6
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.32
• IUPAC Name: (3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid
• SMILES: COc1cc(CN2C(=O)N([C@@H](CN[C@@H](CC(=O)O)c3ccccc3)CC3CC3)C(=O)C2(C)C)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C36H43N5O6/c1-23-10-8-9-13-28(23)38-34(45)39-29-17-16-25(19-31(29)47-4)22-40-35(46)41(33(44)36(40,2)3)27(18-24-14-15-24)21-37-30(20-32(42)43)26-11-6-5-7-12-26/h5-13,16-17,19,24,27,30,37H,14-15,18,20-22H2,1-4H3,(H,42,43)(H2,38,39,45)/t27-,30+/m1/s1
• InChIKey: FXMMOFYAKRGLNF-OFSOJUDTSA-N
• XLogP: 6.16
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	6.16
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 (3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid (CID 69139509) is (3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid is COc1cc(CN2C(=O)N([C@@H](CN[C@@H](CC(=O)O)c3ccccc3)CC3CC3)C(=O)C2(C)C)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of (3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid?

The InChIKey is FXMMOFYAKRGLNF-OFSOJUDTSA-N. The full InChI is InChI=1S/C36H43N5O6/c1-23-10-8-9-13-28(23)38-34(45)39-29-17-16-25(19-31(29)47-4)22-40-35(46)41(33(44)36(40,2)3)27(18-24-14-15-24)21-37-30(20-32(42)43)26-11-6-5-7-12-26/h5-13,16-17,19,24,27,30,37H,14-15,18,20-22H2,1-4H3,(H,42,43)(H2,38,39,45)/t27-,30+/m1/s1.

What are the key properties of (3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid?

(3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid has a molecular weight of 641.77 g/mol, XLogP of 6.16, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 69139509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).