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]-3-phenylpropanoate

C40H45N5O7 — CID 22905253

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]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N1C(=O)c2cc(CCCOc3cc(C)nc(NC(=O)OC(C)(C)C)n3)ccc2N(C)C(=O)C1c1ccccc1
InChIInChI=1S/C40H45N5O7/c1-7-50-34(46)25-32(28-16-10-8-11-17-28)45-35(29-18-12-9-13-19-29)37(48)44(6)31-21-20-27(24-30(31)36(45)47)15-14-22-51-33-23-26(2)41-38(42-33)43-39(49)52-40(3,4)5/h8-13,16-21,23-24,32,35H,7,14-15,22,25H2,1-6H3,(H,41,42,43,49)
InChIKeyRBGATACBAWZGGF-UHFFFAOYSA-N
MW707.83 g/mol
LogP7.00
Rot. Bonds12

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]-3-phenylpropanoate

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]-3-phenylpropanoate (PubChem CID 22905253) has the molecular formula C40H45N5O7 and a molecular weight of 707.83 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]-3-phenylpropanoate.

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]-3-phenylpropanoate
PubChem CID22905253
Molecular FormulaC40H45N5O7
Molecular Weight707.83 g/mol
Exact Mass707.33
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]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N1C(=O)c2cc(CCCOc3cc(C)nc(NC(=O)OC(C)(C)C)n3)ccc2N(C)C(=O)C1c1ccccc1
InChIInChI=1S/C40H45N5O7/c1-7-50-34(46)25-32(28-16-10-8-11-17-28)45-35(29-18-12-9-13-19-29)37(48)44(6)31-21-20-27(24-30(31)36(45)47)15-14-22-51-33-23-26(2)41-38(42-33)43-39(49)52-40(3,4)5/h8-13,16-21,23-24,32,35H,7,14-15,22,25H2,1-6H3,(H,41,42,43,49)
InChIKeyRBGATACBAWZGGF-UHFFFAOYSA-N
XLogP7.00
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 57.00
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]-3-phenylpropanoate 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]-3-phenylpropanoate?
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]-3-phenylpropanoate (CID 22905253) 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]-3-phenylpropanoate.
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]-3-phenylpropanoate?
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]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)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]-3-phenylpropanoate?
The InChIKey is RBGATACBAWZGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O7/c1-7-50-34(46)25-32(28-16-10-8-11-17-28)45-35(29-18-12-9-13-19-29)37(48)44(6)31-21-20-27(24-30(31)36(45)47)15-14-22-51-33-23-26(2)41-38(42-33)43-39(49)52-40(3,4)5/h8-13,16-21,23-24,32,35H,7,14-15,22,25H2,1-6H3,(H,41,42,43,49).
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]-3-phenylpropanoate?
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]-3-phenylpropanoate has a molecular weight of 707.83 g/mol, XLogP of 7.00, 12 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]-3-phenylpropanoate is sourced from PubChem (CID 22905253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).