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

C39H43N5O7 — CID 22905104

IUPACethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N1CC(=O)N(c2ccccc2)c2ccc(CCCOc3cc(C)nc(NC(=O)OC(C)(C)C)n3)cc2C1=O
InChIInChI=1S/C39H43N5O7/c1-6-49-35(46)24-32(28-15-9-7-10-16-28)43-25-34(45)44(29-17-11-8-12-18-29)31-20-19-27(23-30(31)36(43)47)14-13-21-50-33-22-26(2)40-37(41-33)42-38(48)51-39(3,4)5/h7-12,15-20,22-23,32H,6,13-14,21,24-25H2,1-5H3,(H,40,41,42,48)
InChIKeyUWTKGHFHQVOFGM-UHFFFAOYSA-N
MW693.80 g/mol
LogP6.96
Rot. Bonds12

About ethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1-phenyl-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-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (PubChem CID 22905104) has the molecular formula C39H43N5O7 and a molecular weight of 693.80 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-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
PubChem CID22905104
Molecular FormulaC39H43N5O7
Molecular Weight693.80 g/mol
Exact Mass693.32
IUPAC Nameethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N1CC(=O)N(c2ccccc2)c2ccc(CCCOc3cc(C)nc(NC(=O)OC(C)(C)C)n3)cc2C1=O
InChIInChI=1S/C39H43N5O7/c1-6-49-35(46)24-32(28-15-9-7-10-16-28)43-25-34(45)44(29-17-11-8-12-18-29)31-20-19-27(23-30(31)36(43)47)14-13-21-50-33-22-26(2)40-37(41-33)42-38(48)51-39(3,4)5/h7-12,15-20,22-23,32H,6,13-14,21,24-25H2,1-5H3,(H,40,41,42,48)
InChIKeyUWTKGHFHQVOFGM-UHFFFAOYSA-N
XLogP6.96
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.80
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

CID 71666593
CID 71666593
CID 89714767
CID 89714767
CID 89721907
CID 89721907
CID 89721909
CID 89721909
CID 89721913
CID 89721913
CID 89721957
CID 89721957
CID 22904976
CID 22904976
CID 22904988
CID 22904988
CID 22904990
CID 22904990
CID 22905020
CID 22905020
CID 22905041
CID 22905041
CID 22905100
CID 22905100

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-phenyl-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-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (CID 22905104) is ethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1-phenyl-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-phenyl-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-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)N1CC(=O)N(c2ccccc2)c2ccc(CCCOc3cc(C)nc(NC(=O)OC(C)(C)C)n3)cc2C1=O.
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-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
The InChIKey is UWTKGHFHQVOFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O7/c1-6-49-35(46)24-32(28-15-9-7-10-16-28)43-25-34(45)44(29-17-11-8-12-18-29)31-20-19-27(23-30(31)36(43)47)14-13-21-50-33-22-26(2)40-37(41-33)42-38(48)51-39(3,4)5/h7-12,15-20,22-23,32H,6,13-14,21,24-25H2,1-5H3,(H,40,41,42,48).
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-phenyl-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-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate has a molecular weight of 693.80 g/mol, XLogP of 6.96, 12 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-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 22905104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).