methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C33H47N7O9 — CID 154651359

About methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 154651359) has the molecular formula C33H47N7O9 and a molecular weight of 685.78 g/mol. Its IUPAC name is methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 154651359
• Molecular Formula: C33H47N7O9
• Molecular Weight: 685.78 g/mol
• Exact Mass: 685.34
• IUPAC Name: methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@@H](Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H47N7O9/c1-31(2,3)48-29(45)34-23(25(41)47-9)20-21-10-12-22(13-11-21)40-15-14-24(36-28(40)44)35-27(43)39-18-16-38(17-19-39)26(42)33(7,8)37-30(46)49-32(4,5)6/h10-15,23H,16-20H2,1-9H3,(H,34,45)(H,37,46)(H,35,36,43,44)/t23-/m1/s1
• InChIKey: CGEBNUPMIMZDHQ-HSZRJFAPSA-N
• XLogP: 2.82
• TPSA: 190.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.78
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 154651359) is methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@H](Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is CGEBNUPMIMZDHQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H47N7O9/c1-31(2,3)48-29(45)34-23(25(41)47-9)20-21-10-12-22(13-11-21)40-15-14-24(36-28(40)44)35-27(43)39-18-16-38(17-19-39)26(42)33(7,8)37-30(46)49-32(4,5)6/h10-15,23H,16-20H2,1-9H3,(H,34,45)(H,37,46)(H,35,36,43,44)/t23-/m1/s1.

What are the key properties of methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 685.78 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 154651359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).