(2R)-2-[[(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 10698813

IUPAC(2R)-2-[[(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)N[C@H](C)C(=O)O
InChIInChI=1S/C35H41N3O6/c1-21(34(43)44)36-32(41)29-15-31(40)27-10-6-7-11-28(27)37(20-23-8-4-3-5-9-23)33(42)30(38(29)22(2)39)19-35-16-24-12-25(17-35)14-26(13-24)18-35/h3-11,21,24-26,29-30H,12-20H2,1-2H3,(H,36,41)(H,43,44)/t21-,24?,25?,26?,29+,30-,35?/m1/s1
InChIKeyKSORIHZMEYOFIF-SICGKJMBSA-N
MW599.73 g/mol
LogP4.59
Rot. Bonds7

About (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-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-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid (PubChem CID 10698813) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is (2R)-2-[[(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 Name(2R)-2-[[(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 CID10698813
Molecular FormulaC35H41N3O6
Molecular Weight599.73 g/mol
Exact Mass599.30
IUPAC Name(2R)-2-[[(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)N[C@H](C)C(=O)O
InChIInChI=1S/C35H41N3O6/c1-21(34(43)44)36-32(41)29-15-31(40)27-10-6-7-11-28(27)37(20-23-8-4-3-5-9-23)33(42)30(38(29)22(2)39)19-35-16-24-12-25(17-35)14-26(13-24)18-35/h3-11,21,24-26,29-30H,12-20H2,1-2H3,(H,36,41)(H,43,44)/t21-,24?,25?,26?,29+,30-,35?/m1/s1
InChIKeyKSORIHZMEYOFIF-SICGKJMBSA-N
XLogP4.59
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(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 (2R)-2-[[(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 10698813) is (2R)-2-[[(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 (2R)-2-[[(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 (2R)-2-[[(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)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(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 KSORIHZMEYOFIF-SICGKJMBSA-N. The full InChI is InChI=1S/C35H41N3O6/c1-21(34(43)44)36-32(41)29-15-31(40)27-10-6-7-11-28(27)37(20-23-8-4-3-5-9-23)33(42)30(38(29)22(2)39)19-35-16-24-12-25(17-35)14-26(13-24)18-35/h3-11,21,24-26,29-30H,12-20H2,1-2H3,(H,36,41)(H,43,44)/t21-,24?,25?,26?,29+,30-,35?/m1/s1.
What are the key properties of (2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-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-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, 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-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10698813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).