(2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H32FN3O13 — CID 130193624

IUPAC(2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(COC(=O)F)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H32FN3O13/c28-27(41)42-13-14-5-6-16(43-26-23(38)21(36)22(37)24(44-26)25(39)40)15(12-14)30-18(33)9-10-29-17(32)4-2-1-3-11-31-19(34)7-8-20(31)35/h5-8,12,21-24,26,36-38H,1-4,9-11,13H2,(H,29,32)(H,30,33)(H,39,40)/t21-,22-,23+,24-,26+/m0/s1
InChIKeyRXEXAZCYHWFSHV-TYUWDEHNSA-N
MW625.56 g/mol
LogP-0.51
Rot. Bonds15

About (2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 130193624) has the molecular formula C27H32FN3O13 and a molecular weight of 625.56 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID130193624
Molecular FormulaC27H32FN3O13
Molecular Weight625.56 g/mol
Exact Mass625.19
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(COC(=O)F)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H32FN3O13/c28-27(41)42-13-14-5-6-16(43-26-23(38)21(36)22(37)24(44-26)25(39)40)15(12-14)30-18(33)9-10-29-17(32)4-2-1-3-11-31-19(34)7-8-20(31)35/h5-8,12,21-24,26,36-38H,1-4,9-11,13H2,(H,29,32)(H,30,33)(H,39,40)/t21-,22-,23+,24-,26+/m0/s1
InChIKeyRXEXAZCYHWFSHV-TYUWDEHNSA-N
XLogP-0.51
TPSA238.33 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.56
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 130193624) is (2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(CCCCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(COC(=O)F)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RXEXAZCYHWFSHV-TYUWDEHNSA-N. The full InChI is InChI=1S/C27H32FN3O13/c28-27(41)42-13-14-5-6-16(43-26-23(38)21(36)22(37)24(44-26)25(39)40)15(12-14)30-18(33)9-10-29-17(32)4-2-1-3-11-31-19(34)7-8-20(31)35/h5-8,12,21-24,26,36-38H,1-4,9-11,13H2,(H,29,32)(H,30,33)(H,39,40)/t21-,22-,23+,24-,26+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 625.56 g/mol, XLogP of -0.51, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-(carbonofluoridoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 130193624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).