ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxyprop-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate

C35H39N5O7 — CID 70058081

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

ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxyprop-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate (PubChem CID 70058081) has the molecular formula C35H39N5O7 and a molecular weight of 641.73 g/mol. Its IUPAC name is ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxyprop-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxyprop-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
• PubChem CID: 70058081
• Molecular Formula: C35H39N5O7
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.28
• IUPAC Name: ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxyprop-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
• SMILES: CCOC(=O)CC(C)N1CC(=O)N(Cc2ccccc2)c2ccc(C#CCOc3cc(C)nc(NC(=O)OC(C)(C)C)n3)cc2C1=O
• InChI: InChI=1S/C35H39N5O7/c1-7-45-31(42)19-24(3)39-22-30(41)40(21-26-12-9-8-10-13-26)28-16-15-25(20-27(28)32(39)43)14-11-17-46-29-18-23(2)36-33(37-29)38-34(44)47-35(4,5)6/h8-10,12-13,15-16,18,20,24H,7,17,19,21-22H2,1-6H3,(H,36,37,38,44)
• InChIKey: MFSBKXZWGGWVPN-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 140.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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]oxyprop-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate?

The IUPAC name of ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxyprop-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate (CID 70058081) is ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxyprop-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate.

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

The canonical SMILES for ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxyprop-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate is CCOC(=O)CC(C)N1CC(=O)N(Cc2ccccc2)c2ccc(C#CCOc3cc(C)nc(NC(=O)OC(C)(C)C)n3)cc2C1=O.

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

The InChIKey is MFSBKXZWGGWVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O7/c1-7-45-31(42)19-24(3)39-22-30(41)40(21-26-12-9-8-10-13-26)28-16-15-25(20-27(28)32(39)43)14-11-17-46-29-18-23(2)36-33(37-29)38-34(44)47-35(4,5)6/h8-10,12-13,15-16,18,20,24H,7,17,19,21-22H2,1-6H3,(H,36,37,38,44).

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

ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxyprop-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate has a molecular weight of 641.73 g/mol, XLogP of 4.89, 9 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]oxyprop-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate is sourced from PubChem (CID 70058081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).