3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid

C38H35N5O5 — CID 22905243

IUPAC3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
SMILESCc1cc(OCCCc2ccc3c(c2)C(=O)N(C(CC(=O)O)c2ccccc2)C(c2ccccc2)C(=O)N3c2ccccc2)nc(N)n1
InChIInChI=1S/C38H35N5O5/c1-25-22-33(41-38(39)40-25)48-21-11-12-26-19-20-31-30(23-26)36(46)43(32(24-34(44)45)27-13-5-2-6-14-27)35(28-15-7-3-8-16-28)37(47)42(31)29-17-9-4-10-18-29/h2-10,13-20,22-23,32,35H,11-12,21,24H2,1H3,(H,44,45)(H2,39,40,41)
InChIKeyDSCBQSWEULYBES-UHFFFAOYSA-N
MW641.73 g/mol
LogP6.46
Rot. Bonds11

About 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid

3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid (PubChem CID 22905243) has the molecular formula C38H35N5O5 and a molecular weight of 641.73 g/mol. Its IUPAC name is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
PubChem CID22905243
Molecular FormulaC38H35N5O5
Molecular Weight641.73 g/mol
Exact Mass641.26
IUPAC Name3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
SMILESCc1cc(OCCCc2ccc3c(c2)C(=O)N(C(CC(=O)O)c2ccccc2)C(c2ccccc2)C(=O)N3c2ccccc2)nc(N)n1
InChIInChI=1S/C38H35N5O5/c1-25-22-33(41-38(39)40-25)48-21-11-12-26-19-20-31-30(23-26)36(46)43(32(24-34(44)45)27-13-5-2-6-14-27)35(28-15-7-3-8-16-28)37(47)42(31)29-17-9-4-10-18-29/h2-10,13-20,22-23,32,35H,11-12,21,24H2,1H3,(H,44,45)(H2,39,40,41)
InChIKeyDSCBQSWEULYBES-UHFFFAOYSA-N
XLogP6.46
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid (CID 22905243) is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid is Cc1cc(OCCCc2ccc3c(c2)C(=O)N(C(CC(=O)O)c2ccccc2)C(c2ccccc2)C(=O)N3c2ccccc2)nc(N)n1.
What is the InChIKey of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid?
The InChIKey is DSCBQSWEULYBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O5/c1-25-22-33(41-38(39)40-25)48-21-11-12-26-19-20-31-30(23-26)36(46)43(32(24-34(44)45)27-13-5-2-6-14-27)35(28-15-7-3-8-16-28)37(47)42(31)29-17-9-4-10-18-29/h2-10,13-20,22-23,32,35H,11-12,21,24H2,1H3,(H,44,45)(H2,39,40,41).
What are the key properties of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid?
3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid has a molecular weight of 641.73 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 22905243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).