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

C35H41N3O6 — CID 10651206

IUPAC3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-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(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C35H41N3O6/c1-22(39)38-29(33(43)36-12-11-32(41)42)16-31(40)27-9-5-6-10-28(27)37(21-23-7-3-2-4-8-23)34(44)30(38)20-35-17-24-13-25(18-35)15-26(14-24)19-35/h2-10,24-26,29-30H,11-21H2,1H3,(H,36,43)(H,41,42)/t24?,25?,26?,29-,30+,35?/m0/s1
InChIKeyNJZRKIUZOVXYIA-CGFWUBNVSA-N
MW599.73 g/mol
LogP4.59
Rot. Bonds8

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

3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid (PubChem CID 10651206) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is 3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid
PubChem CID10651206
Molecular FormulaC35H41N3O6
Molecular Weight599.73 g/mol
Exact Mass599.30
IUPAC Name3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-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(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C35H41N3O6/c1-22(39)38-29(33(43)36-12-11-32(41)42)16-31(40)27-9-5-6-10-28(27)37(21-23-7-3-2-4-8-23)34(44)30(38)20-35-17-24-13-25(18-35)15-26(14-24)19-35/h2-10,24-26,29-30H,11-21H2,1H3,(H,36,43)(H,41,42)/t24?,25?,26?,29-,30+,35?/m0/s1
InChIKeyNJZRKIUZOVXYIA-CGFWUBNVSA-N
XLogP4.59
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid (CID 10651206) is 3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-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(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid?
The InChIKey is NJZRKIUZOVXYIA-CGFWUBNVSA-N. The full InChI is InChI=1S/C35H41N3O6/c1-22(39)38-29(33(43)36-12-11-32(41)42)16-31(40)27-9-5-6-10-28(27)37(21-23-7-3-2-4-8-23)34(44)30(38)20-35-17-24-13-25(18-35)15-26(14-24)19-35/h2-10,24-26,29-30H,11-21H2,1H3,(H,36,43)(H,41,42)/t24?,25?,26?,29-,30+,35?/m0/s1.
What are the key properties of 3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid?
3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid has a molecular weight of 599.73 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10651206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).