ethyl 3-[1-methyl-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]butanoate

C35H43N5O7 — CID 22905045

IUPACethyl 3-[1-methyl-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]butanoate
SMILESCCOC(=O)CC(C)N1C(=O)c2cc(CCCOc3cc(C)nc(NC(=O)OC(C)(C)C)n3)ccc2N(C)C(=O)C1c1ccccc1
InChIInChI=1S/C35H43N5O7/c1-8-45-29(41)20-23(3)40-30(25-14-10-9-11-15-25)32(43)39(7)27-17-16-24(21-26(27)31(40)42)13-12-18-46-28-19-22(2)36-33(37-28)38-34(44)47-35(4,5)6/h9-11,14-17,19,21,23,30H,8,12-13,18,20H2,1-7H3,(H,36,37,38,44)
InChIKeyUBAOPSLNODCOHK-UHFFFAOYSA-N
MW645.76 g/mol
LogP5.65
Rot. Bonds11

About ethyl 3-[1-methyl-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]butanoate

ethyl 3-[1-methyl-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]butanoate (PubChem CID 22905045) has the molecular formula C35H43N5O7 and a molecular weight of 645.76 g/mol. Its IUPAC name is ethyl 3-[1-methyl-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]butanoate.

Molecular Properties

Compound Nameethyl 3-[1-methyl-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]butanoate
PubChem CID22905045
Molecular FormulaC35H43N5O7
Molecular Weight645.76 g/mol
Exact Mass645.32
IUPAC Nameethyl 3-[1-methyl-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]butanoate
SMILESCCOC(=O)CC(C)N1C(=O)c2cc(CCCOc3cc(C)nc(NC(=O)OC(C)(C)C)n3)ccc2N(C)C(=O)C1c1ccccc1
InChIInChI=1S/C35H43N5O7/c1-8-45-29(41)20-23(3)40-30(25-14-10-9-11-15-25)32(43)39(7)27-17-16-24(21-26(27)31(40)42)13-12-18-46-28-19-22(2)36-33(37-28)38-34(44)47-35(4,5)6/h9-11,14-17,19,21,23,30H,8,12-13,18,20H2,1-7H3,(H,36,37,38,44)
InChIKeyUBAOPSLNODCOHK-UHFFFAOYSA-N
XLogP5.65
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-[1-methyl-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]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-methyl-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]butanoate?
The IUPAC name of ethyl 3-[1-methyl-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]butanoate (CID 22905045) is ethyl 3-[1-methyl-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]butanoate.
What is the SMILES notation for ethyl 3-[1-methyl-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]butanoate?
The canonical SMILES for ethyl 3-[1-methyl-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]butanoate is CCOC(=O)CC(C)N1C(=O)c2cc(CCCOc3cc(C)nc(NC(=O)OC(C)(C)C)n3)ccc2N(C)C(=O)C1c1ccccc1.
What is the InChIKey of ethyl 3-[1-methyl-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]butanoate?
The InChIKey is UBAOPSLNODCOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O7/c1-8-45-29(41)20-23(3)40-30(25-14-10-9-11-15-25)32(43)39(7)27-17-16-24(21-26(27)31(40)42)13-12-18-46-28-19-22(2)36-33(37-28)38-34(44)47-35(4,5)6/h9-11,14-17,19,21,23,30H,8,12-13,18,20H2,1-7H3,(H,36,37,38,44).
What are the key properties of ethyl 3-[1-methyl-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]butanoate?
ethyl 3-[1-methyl-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]butanoate has a molecular weight of 645.76 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-methyl-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]butanoate is sourced from PubChem (CID 22905045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).