(6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid

C24H34FN5O5 — CID 146579086

IUPAC(6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid
SMILESCC1CC(CN(C)C(=O)OCc2c(-c3ccc(O[C@H](CF)CCCCC(=O)O)cn3)nnn2C)C1
InChIInChI=1S/C24H34FN5O5/c1-16-10-17(11-16)14-29(2)24(33)34-15-21-23(27-28-30(21)3)20-9-8-19(13-26-20)35-18(12-25)6-4-5-7-22(31)32/h8-9,13,16-18H,4-7,10-12,14-15H2,1-3H3,(H,31,32)/t16?,17?,18-/m0/s1
InChIKeyOCDGUNLDZIOZSW-ABHNRTSZSA-N
MW491.56 g/mol
LogP3.85
Rot. Bonds13

About (6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid

(6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid (PubChem CID 146579086) has the molecular formula C24H34FN5O5 and a molecular weight of 491.56 g/mol. Its IUPAC name is (6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid.

Molecular Properties

Compound Name(6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid
PubChem CID146579086
Molecular FormulaC24H34FN5O5
Molecular Weight491.56 g/mol
Exact Mass491.25
IUPAC Name(6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid
SMILESCC1CC(CN(C)C(=O)OCc2c(-c3ccc(O[C@H](CF)CCCCC(=O)O)cn3)nnn2C)C1
InChIInChI=1S/C24H34FN5O5/c1-16-10-17(11-16)14-29(2)24(33)34-15-21-23(27-28-30(21)3)20-9-8-19(13-26-20)35-18(12-25)6-4-5-7-22(31)32/h8-9,13,16-18H,4-7,10-12,14-15H2,1-3H3,(H,31,32)/t16?,17?,18-/m0/s1
InChIKeyOCDGUNLDZIOZSW-ABHNRTSZSA-N
XLogP3.85
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid?
The IUPAC name of (6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid (CID 146579086) is (6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid.
What is the SMILES notation for (6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid?
The canonical SMILES for (6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid is CC1CC(CN(C)C(=O)OCc2c(-c3ccc(O[C@H](CF)CCCCC(=O)O)cn3)nnn2C)C1.
What is the InChIKey of (6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid?
The InChIKey is OCDGUNLDZIOZSW-ABHNRTSZSA-N. The full InChI is InChI=1S/C24H34FN5O5/c1-16-10-17(11-16)14-29(2)24(33)34-15-21-23(27-28-30(21)3)20-9-8-19(13-26-20)35-18(12-25)6-4-5-7-22(31)32/h8-9,13,16-18H,4-7,10-12,14-15H2,1-3H3,(H,31,32)/t16?,17?,18-/m0/s1.
What are the key properties of (6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid?
(6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid has a molecular weight of 491.56 g/mol, XLogP of 3.85, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-fluoro-6-[[6-[1-methyl-5-[[methyl-[(3-methylcyclobutyl)methyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]heptanoic acid is sourced from PubChem (CID 146579086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).