(2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid

C35H40FN3O6 — CID 54490780

IUPAC(2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid
SMILESCC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2F)c2ccccc2C(=O)C[C@H]1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C35H40FN3O6/c1-20(34(44)45)37-32(42)29-14-31(41)26-8-4-6-10-28(26)38(19-25-7-3-5-9-27(25)36)33(43)30(39(29)21(2)40)18-35-15-22-11-23(16-35)13-24(12-22)17-35/h3-10,20,22-24,29-30H,11-19H2,1-2H3,(H,37,42)(H,44,45)/t20-,22?,23?,24?,29+,30-,35?/m1/s1
InChIKeyXVODOLCFLVPIJQ-HDNRZVLLSA-N
MW617.72 g/mol
LogP4.73
Rot. Bonds7

About (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid

(2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid (PubChem CID 54490780) has the molecular formula C35H40FN3O6 and a molecular weight of 617.72 g/mol. Its IUPAC name is (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid
PubChem CID54490780
Molecular FormulaC35H40FN3O6
Molecular Weight617.72 g/mol
Exact Mass617.29
IUPAC Name(2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid
SMILESCC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2F)c2ccccc2C(=O)C[C@H]1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C35H40FN3O6/c1-20(34(44)45)37-32(42)29-14-31(41)26-8-4-6-10-28(26)38(19-25-7-3-5-9-27(25)36)33(43)30(39(29)21(2)40)18-35-15-22-11-23(16-35)13-24(12-22)17-35/h3-10,20,22-24,29-30H,11-19H2,1-2H3,(H,37,42)(H,44,45)/t20-,22?,23?,24?,29+,30-,35?/m1/s1
InChIKeyXVODOLCFLVPIJQ-HDNRZVLLSA-N
XLogP4.73
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.72
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid (CID 54490780) is (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid is CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2F)c2ccccc2C(=O)C[C@H]1C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid?
The InChIKey is XVODOLCFLVPIJQ-HDNRZVLLSA-N. The full InChI is InChI=1S/C35H40FN3O6/c1-20(34(44)45)37-32(42)29-14-31(41)26-8-4-6-10-28(26)38(19-25-7-3-5-9-27(25)36)33(43)30(39(29)21(2)40)18-35-15-22-11-23(16-35)13-24(12-22)17-35/h3-10,20,22-24,29-30H,11-19H2,1-2H3,(H,37,42)(H,44,45)/t20-,22?,23?,24?,29+,30-,35?/m1/s1.
What are the key properties of (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid?
(2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid has a molecular weight of 617.72 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 54490780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).