ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate

C46H49N5O7 — CID 22905327

About ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate

ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (PubChem CID 22905327) has the molecular formula C46H49N5O7 and a molecular weight of 783.93 g/mol. Its IUPAC name is ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
• PubChem CID: 22905327
• Molecular Formula: C46H49N5O7
• Molecular Weight: 783.93 g/mol
• Exact Mass: 783.36
• IUPAC Name: ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
• SMILES: CCOC(=O)CC(c1ccccc1)N1C(=O)c2cc(CCCOc3cc(C)nc(NC(=O)OC(C)(C)C)n3)ccc2N(Cc2ccccc2)C(=O)C1c1ccccc1
• InChI: InChI=1S/C46H49N5O7/c1-6-56-40(52)29-38(34-20-12-8-13-21-34)51-41(35-22-14-9-15-23-35)43(54)50(30-33-17-10-7-11-18-33)37-25-24-32(28-36(37)42(51)53)19-16-26-57-39-27-31(2)47-44(48-39)49-45(55)58-46(3,4)5/h7-15,17-18,20-25,27-28,38,41H,6,16,19,26,29-30H2,1-5H3,(H,47,48,49,55)
• InChIKey: MZGIUZSLBLKBJV-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 140.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.93
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?

The IUPAC name of ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (CID 22905327) is ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

What is the SMILES notation for ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?

The canonical SMILES for ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)N1C(=O)c2cc(CCCOc3cc(C)nc(NC(=O)OC(C)(C)C)n3)ccc2N(Cc2ccccc2)C(=O)C1c1ccccc1.

What is the InChIKey of ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?

The InChIKey is MZGIUZSLBLKBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N5O7/c1-6-56-40(52)29-38(34-20-12-8-13-21-34)51-41(35-22-14-9-15-23-35)43(54)50(30-33-17-10-7-11-18-33)37-25-24-32(28-36(37)42(51)53)19-16-26-57-39-27-31(2)47-44(48-39)49-45(55)58-46(3,4)5/h7-15,17-18,20-25,27-28,38,41H,6,16,19,26,29-30H2,1-5H3,(H,47,48,49,55).

What are the key properties of ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?

ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate has a molecular weight of 783.93 g/mol, XLogP of 8.57, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 22905327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).