(2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H43N3O12 — CID 166799624

IUPAC(2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(CCC(=O)NCCC(=O)Nc1cc(CO)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC(C)(C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C31H43N3O12/c1-17(15-31(2,3)11-13-34-23(38)8-9-24(34)39)4-7-21(36)32-12-10-22(37)33-19-14-18(16-35)5-6-20(19)45-30-27(42)25(40)26(41)28(46-30)29(43)44/h5-6,8-9,14,17,25-28,30,35,40-42H,4,7,10-13,15-16H2,1-3H3,(H,32,36)(H,33,37)(H,43,44)/t17?,25-,26-,27+,28-,30+/m0/s1
InChIKeyVIDIVWIDFBACIY-VKTJNCFWSA-N
MW649.69 g/mol
LogP0.04
Rot. Bonds16

About (2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 166799624) has the molecular formula C31H43N3O12 and a molecular weight of 649.69 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID166799624
Molecular FormulaC31H43N3O12
Molecular Weight649.69 g/mol
Exact Mass649.28
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(CCC(=O)NCCC(=O)Nc1cc(CO)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC(C)(C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C31H43N3O12/c1-17(15-31(2,3)11-13-34-23(38)8-9-24(34)39)4-7-21(36)32-12-10-22(37)33-19-14-18(16-35)5-6-20(19)45-30-27(42)25(40)26(41)28(46-30)29(43)44/h5-6,8-9,14,17,25-28,30,35,40-42H,4,7,10-13,15-16H2,1-3H3,(H,32,36)(H,33,37)(H,43,44)/t17?,25-,26-,27+,28-,30+/m0/s1
InChIKeyVIDIVWIDFBACIY-VKTJNCFWSA-N
XLogP0.04
TPSA232.26 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 50.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 166799624) is (2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(CCC(=O)NCCC(=O)Nc1cc(CO)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC(C)(C)CCN1C(=O)C=CC1=O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VIDIVWIDFBACIY-VKTJNCFWSA-N. The full InChI is InChI=1S/C31H43N3O12/c1-17(15-31(2,3)11-13-34-23(38)8-9-24(34)39)4-7-21(36)32-12-10-22(37)33-19-14-18(16-35)5-6-20(19)45-30-27(42)25(40)26(41)28(46-30)29(43)44/h5-6,8-9,14,17,25-28,30,35,40-42H,4,7,10-13,15-16H2,1-3H3,(H,32,36)(H,33,37)(H,43,44)/t17?,25-,26-,27+,28-,30+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 649.69 g/mol, XLogP of 0.04, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[3-[[8-(2,5-dioxopyrrol-1-yl)-4,6,6-trimethyloctanoyl]amino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166799624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).