(3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid

C33H53N3O4 — CID 122411362

IUPAC(3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)N[C@H](c1nc(-c2ccccc2)no1)C(C)(C)C
InChIInChI=1S/C33H53N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-27(25-28(37)38)31(39)34-29(33(2,3)4)32-35-30(36-40-32)26-22-20-18-21-23-26/h18,20-23,27,29H,5-17,19,24-25H2,1-4H3,(H,34,39)(H,37,38)/t27?,29-/m1/s1
InChIKeyGGDVIZZJDLNQAB-ZBAATNBSSA-N
MW555.80 g/mol
LogP8.90
Rot. Bonds21

About (3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid

(3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid (PubChem CID 122411362) has the molecular formula C33H53N3O4 and a molecular weight of 555.80 g/mol. Its IUPAC name is (3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid
PubChem CID122411362
Molecular FormulaC33H53N3O4
Molecular Weight555.80 g/mol
Exact Mass555.40
IUPAC Name(3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)N[C@H](c1nc(-c2ccccc2)no1)C(C)(C)C
InChIInChI=1S/C33H53N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-27(25-28(37)38)31(39)34-29(33(2,3)4)32-35-30(36-40-32)26-22-20-18-21-23-26/h18,20-23,27,29H,5-17,19,24-25H2,1-4H3,(H,34,39)(H,37,38)/t27?,29-/m1/s1
InChIKeyGGDVIZZJDLNQAB-ZBAATNBSSA-N
XLogP8.90
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.80
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid?
The IUPAC name of (3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid (CID 122411362) is (3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid.
What is the SMILES notation for (3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid?
The canonical SMILES for (3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid is CCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)N[C@H](c1nc(-c2ccccc2)no1)C(C)(C)C.
What is the InChIKey of (3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid?
The InChIKey is GGDVIZZJDLNQAB-ZBAATNBSSA-N. The full InChI is InChI=1S/C33H53N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-27(25-28(37)38)31(39)34-29(33(2,3)4)32-35-30(36-40-32)26-22-20-18-21-23-26/h18,20-23,27,29H,5-17,19,24-25H2,1-4H3,(H,34,39)(H,37,38)/t27?,29-/m1/s1.
What are the key properties of (3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid?
(3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid has a molecular weight of 555.80 g/mol, XLogP of 8.90, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid is sourced from PubChem (CID 122411362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).