2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide

C46H39N4O4P — CID 146029029

IUPAC2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1[C@@H]1n2c(=O)c3ccccc3c(=O)n2[C@@H](c2ccccc2C(=O)N[C@H](C)c2ccccc2)P1c1ccccc1)c1ccccc1
InChIInChI=1S/C46H39N4O4P/c1-30(32-18-6-3-7-19-32)47-41(51)35-24-12-16-28-39(35)45-49-43(53)37-26-14-15-27-38(37)44(54)50(49)46(55(45)34-22-10-5-11-23-34)40-29-17-13-25-36(40)42(52)48-31(2)33-20-8-4-9-21-33/h3-31,45-46H,1-2H3,(H,47,51)(H,48,52)/t30-,31-,45-,46-/m1/s1
InChIKeyXLHCPIVFAWUOET-SQEBYTIMSA-N
MW742.82 g/mol
LogP8.06
Rot. Bonds9

About 2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide

2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 146029029) has the molecular formula C46H39N4O4P and a molecular weight of 742.82 g/mol. Its IUPAC name is 2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID146029029
Molecular FormulaC46H39N4O4P
Molecular Weight742.82 g/mol
Exact Mass742.27
IUPAC Name2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1[C@@H]1n2c(=O)c3ccccc3c(=O)n2[C@@H](c2ccccc2C(=O)N[C@H](C)c2ccccc2)P1c1ccccc1)c1ccccc1
InChIInChI=1S/C46H39N4O4P/c1-30(32-18-6-3-7-19-32)47-41(51)35-24-12-16-28-39(35)45-49-43(53)37-26-14-15-27-38(37)44(54)50(49)46(55(45)34-22-10-5-11-23-34)40-29-17-13-25-36(40)42(52)48-31(2)33-20-8-4-9-21-33/h3-31,45-46H,1-2H3,(H,47,51)(H,48,52)/t30-,31-,45-,46-/m1/s1
InChIKeyXLHCPIVFAWUOET-SQEBYTIMSA-N
XLogP8.06
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.82
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide with MolForge

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Related Compounds

CID 101129670
CID 101129670
CID 16160363
CID 16160363
CID 58618238
CID 58618238
CID 59695538
CID 59695538
CID 12160356
CID 12160356
CID 101129668
CID 101129668
CID 101129669
CID 101129669
CID 101129671
CID 101129671
CID 102502689
CID 102502689
CID 129725266
CID 129725266
CID 134943626
CID 134943626
CID 134951176
CID 134951176

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide (CID 146029029) is 2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide is C[C@@H](NC(=O)c1ccccc1[C@@H]1n2c(=O)c3ccccc3c(=O)n2[C@@H](c2ccccc2C(=O)N[C@H](C)c2ccccc2)P1c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is XLHCPIVFAWUOET-SQEBYTIMSA-N. The full InChI is InChI=1S/C46H39N4O4P/c1-30(32-18-6-3-7-19-32)47-41(51)35-24-12-16-28-39(35)45-49-43(53)37-26-14-15-27-38(37)44(54)50(49)46(55(45)34-22-10-5-11-23-34)40-29-17-13-25-36(40)42(52)48-31(2)33-20-8-4-9-21-33/h3-31,45-46H,1-2H3,(H,47,51)(H,48,52)/t30-,31-,45-,46-/m1/s1.
What are the key properties of 2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide?
2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 742.82 g/mol, XLogP of 8.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-5,10-dioxo-2-phenyl-3-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 146029029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).