(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid

C26H29N3O6 — CID 69088684

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid
SMILESCCCCC(C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)n1ccn(Cc2ccccc2)c1=O
InChIInChI=1S/C26H29N3O6/c1-2-3-9-21(29-13-12-28(26(29)33)16-18-7-5-4-6-8-18)25(32)27-20(15-24(30)31)19-10-11-22-23(14-19)35-17-34-22/h4-8,10-14,20-21H,2-3,9,15-17H2,1H3,(H,27,32)(H,30,31)/t20-,21?/m0/s1
InChIKeyZJXASHIGVKYTIH-BGERDNNASA-N
MW479.53 g/mol
LogP3.49
Rot. Bonds11

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid (PubChem CID 69088684) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid
PubChem CID69088684
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid
SMILESCCCCC(C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)n1ccn(Cc2ccccc2)c1=O
InChIInChI=1S/C26H29N3O6/c1-2-3-9-21(29-13-12-28(26(29)33)16-18-7-5-4-6-8-18)25(32)27-20(15-24(30)31)19-10-11-22-23(14-19)35-17-34-22/h4-8,10-14,20-21H,2-3,9,15-17H2,1H3,(H,27,32)(H,30,31)/t20-,21?/m0/s1
InChIKeyZJXASHIGVKYTIH-BGERDNNASA-N
XLogP3.49
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzyl-2-oxo-1-pyridinyl)hexanamide
CID 91093414
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid
CID 57000521
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid
CID 69040032
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid
CID 57057193
N-[1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanamide
CID 20720648
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide
CID 59107324
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid
CID 23004213
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid
CID 142653177
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid
CID 91011251
3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid
CID 22726487
(3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid
CID 10209447
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid
CID 57216657

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid (CID 69088684) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid is CCCCC(C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)n1ccn(Cc2ccccc2)c1=O.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid?
The InChIKey is ZJXASHIGVKYTIH-BGERDNNASA-N. The full InChI is InChI=1S/C26H29N3O6/c1-2-3-9-21(29-13-12-28(26(29)33)16-18-7-5-4-6-8-18)25(32)27-20(15-24(30)31)19-10-11-22-23(14-19)35-17-34-22/h4-8,10-14,20-21H,2-3,9,15-17H2,1H3,(H,27,32)(H,30,31)/t20-,21?/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid has a molecular weight of 479.53 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid is sourced from PubChem (CID 69088684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).