3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C36H49N7O9 — CID 21083584

About 3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 21083584) has the molecular formula C36H49N7O9 and a molecular weight of 723.83 g/mol. Its IUPAC name is 3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 21083584
• Molecular Formula: C36H49N7O9
• Molecular Weight: 723.83 g/mol
• Exact Mass: 723.36
• IUPAC Name: 3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)C1=Nc1cccc(N2CCN(C(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O)CC2)c1
• InChI: InChI=1S/C36H49N7O9/c1-35(2,3)51-33(48)42-16-11-17-43(34(49)52-36(4,5)6)30(42)38-26-14-10-15-27(22-26)40-18-20-41(21-19-40)31(46)37-23-28(29(44)45)39-32(47)50-24-25-12-8-7-9-13-25/h7-10,12-15,22,28H,11,16-21,23-24H2,1-6H3,(H,37,46)(H,39,47)(H,44,45)
• InChIKey: HRUKDOFPFRWARM-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 182.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.83
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 21083584) is 3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)C1=Nc1cccc(N2CCN(C(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O)CC2)c1.

What is the InChIKey of 3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is HRUKDOFPFRWARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N7O9/c1-35(2,3)51-33(48)42-16-11-17-43(34(49)52-36(4,5)6)30(42)38-26-14-10-15-27(22-26)40-18-20-41(21-19-40)31(46)37-23-28(29(44)45)39-32(47)50-24-25-12-8-7-9-13-25/h7-10,12-15,22,28H,11,16-21,23-24H2,1-6H3,(H,37,46)(H,39,47)(H,44,45).

What are the key properties of 3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 723.83 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 21083584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).