4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid

C28H38N6O7 — CID 54308070

About 4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid

4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid (PubChem CID 54308070) has the molecular formula C28H38N6O7 and a molecular weight of 570.65 g/mol. Its IUPAC name is 4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid
• PubChem CID: 54308070
• Molecular Formula: C28H38N6O7
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.28
• IUPAC Name: 4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid
• SMILES: COc1cc(CCC(=O)N(C)CCCN(C)C(=O)NC(CC(=O)O)C(N)=O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H38N6O7/c1-18-8-5-6-9-20(18)30-27(39)31-21-12-10-19(16-23(21)41-4)11-13-24(35)33(2)14-7-15-34(3)28(40)32-22(26(29)38)17-25(36)37/h5-6,8-10,12,16,22H,7,11,13-15,17H2,1-4H3,(H2,29,38)(H,32,40)(H,36,37)(H2,30,31,39)
• InChIKey: SIYBICGGVDJVKB-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 183.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid (CID 54308070) is 4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid is COc1cc(CCC(=O)N(C)CCCN(C)C(=O)NC(CC(=O)O)C(N)=O)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid?

The InChIKey is SIYBICGGVDJVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O7/c1-18-8-5-6-9-20(18)30-27(39)31-21-12-10-19(16-23(21)41-4)11-13-24(35)33(2)14-7-15-34(3)28(40)32-22(26(29)38)17-25(36)37/h5-6,8-10,12,16,22H,7,11,13-15,17H2,1-4H3,(H2,29,38)(H,32,40)(H,36,37)(H2,30,31,39).

What are the key properties of 4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid?

4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 570.65 g/mol, XLogP of 2.40, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54308070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).