2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid

C25H37N5O6 — CID 175105996

About 2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid

2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid (PubChem CID 175105996) has the molecular formula C25H37N5O6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid
• PubChem CID: 175105996
• Molecular Formula: C25H37N5O6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.27
• IUPAC Name: 2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid
• SMILES: COc1cc(C)c(CC(NC(=O)C(CCCn2ccnc2N)NC(=O)OC(C)(C)C)C(=O)O)c(C)c1
• InChI: InChI=1S/C25H37N5O6/c1-15-12-17(35-6)13-16(2)18(15)14-20(22(32)33)28-21(31)19(29-24(34)36-25(3,4)5)8-7-10-30-11-9-27-23(30)26/h9,11-13,19-20H,7-8,10,14H2,1-6H3,(H2,26,27)(H,28,31)(H,29,34)(H,32,33)
• InChIKey: BZRCPXGOMPBBJZ-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 157.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid?

The IUPAC name of 2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid (CID 175105996) is 2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid.

What is the SMILES notation for 2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid?

The canonical SMILES for 2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid is COc1cc(C)c(CC(NC(=O)C(CCCn2ccnc2N)NC(=O)OC(C)(C)C)C(=O)O)c(C)c1.

What is the InChIKey of 2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid?

The InChIKey is BZRCPXGOMPBBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O6/c1-15-12-17(35-6)13-16(2)18(15)14-20(22(32)33)28-21(31)19(29-24(34)36-25(3,4)5)8-7-10-30-11-9-27-23(30)26/h9,11-13,19-20H,7-8,10,14H2,1-6H3,(H2,26,27)(H,28,31)(H,29,34)(H,32,33).

What are the key properties of 2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid?

2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid has a molecular weight of 503.60 g/mol, XLogP of 2.58, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 175105996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).