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

C45H47N5O7 — CID 22905081

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

ethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (PubChem CID 22905081) has the molecular formula C45H47N5O7 and a molecular weight of 769.90 g/mol. Its IUPAC name is ethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
• PubChem CID: 22905081
• Molecular Formula: C45H47N5O7
• Molecular Weight: 769.90 g/mol
• Exact Mass: 769.35
• IUPAC Name: ethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1,3-diphenyl-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(c2ccccc2)C(=O)C1c1ccccc1
• InChI: InChI=1S/C45H47N5O7/c1-6-55-39(51)29-37(32-18-10-7-11-19-32)50-40(33-20-12-8-13-21-33)42(53)49(34-22-14-9-15-23-34)36-25-24-31(28-35(36)41(50)52)17-16-26-56-38-27-30(2)46-43(47-38)48-44(54)57-45(3,4)5/h7-15,18-25,27-28,37,40H,6,16-17,26,29H2,1-5H3,(H,46,47,48,54)
• InChIKey: RHYJFLRFOFZMII-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 140.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.90
LogP ≤ 5	8.70
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-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?

The IUPAC name of ethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (CID 22905081) is ethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

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

The canonical SMILES for ethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1,3-diphenyl-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(c2ccccc2)C(=O)C1c1ccccc1.

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

The InChIKey is RHYJFLRFOFZMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N5O7/c1-6-55-39(51)29-37(32-18-10-7-11-19-32)50-40(33-20-12-8-13-21-33)42(53)49(34-22-14-9-15-23-34)36-25-24-31(28-35(36)41(50)52)17-16-26-56-38-27-30(2)46-43(47-38)48-44(54)57-45(3,4)5/h7-15,18-25,27-28,37,40H,6,16-17,26,29H2,1-5H3,(H,46,47,48,54).

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

ethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate has a molecular weight of 769.90 g/mol, XLogP of 8.70, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 22905081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).