methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate

C30H41N3O7 — CID 70386010

About methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate

methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate (PubChem CID 70386010) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate
• PubChem CID: 70386010
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate
• SMILES: COC(=O)c1ccc(CCCN(C(=O)C(Cc2c(C)cc(O)cc2C)NC(=O)OC(C)(C)C)[C@H](C)C(N)=O)cc1
• InChI: InChI=1S/C30H41N3O7/c1-18-15-23(34)16-19(2)24(18)17-25(32-29(38)40-30(4,5)6)27(36)33(20(3)26(31)35)14-8-9-21-10-12-22(13-11-21)28(37)39-7/h10-13,15-16,20,25,34H,8-9,14,17H2,1-7H3,(H2,31,35)(H,32,38)/t20-,25?/m1/s1
• InChIKey: VTWRDOXQDNAEPJ-VGOKPJQXSA-N
• XLogP: 3.57
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate?

The IUPAC name of methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate (CID 70386010) is methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate.

What is the SMILES notation for methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate?

The canonical SMILES for methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate is COC(=O)c1ccc(CCCN(C(=O)C(Cc2c(C)cc(O)cc2C)NC(=O)OC(C)(C)C)[C@H](C)C(N)=O)cc1.

What is the InChIKey of methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate?

The InChIKey is VTWRDOXQDNAEPJ-VGOKPJQXSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-18-15-23(34)16-19(2)24(18)17-25(32-29(38)40-30(4,5)6)27(36)33(20(3)26(31)35)14-8-9-21-10-12-22(13-11-21)28(37)39-7/h10-13,15-16,20,25,34H,8-9,14,17H2,1-7H3,(H2,31,35)(H,32,38)/t20-,25?/m1/s1.

What are the key properties of methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate?

methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate has a molecular weight of 555.67 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate is sourced from PubChem (CID 70386010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).