(2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H42N4O14 — CID 171358337

IUPAC(2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN(CCOC(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(N)c1
InChIInChI=1S/C32H42N4O14/c1-36(15-16-46-32(45)50-35-24(38)12-8-3-2-7-11-23(37)34-20-9-5-4-6-10-20)31(44)47-18-19-13-14-22(21(33)17-19)48-30-27(41)25(39)26(40)28(49-30)29(42)43/h4-6,9-10,13-14,17,25-28,30,39-41H,2-3,7-8,11-12,15-16,18,33H2,1H3,(H,34,37)(H,35,38)(H,42,43)/t25-,26-,27+,28-,30+/m0/s1
InChIKeySTTDBIZDSNOFSG-NEOPOEGOSA-N
MW706.70 g/mol
LogP1.27
Rot. Bonds16

About (2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171358337) has the molecular formula C32H42N4O14 and a molecular weight of 706.70 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171358337
Molecular FormulaC32H42N4O14
Molecular Weight706.70 g/mol
Exact Mass706.27
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN(CCOC(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(N)c1
InChIInChI=1S/C32H42N4O14/c1-36(15-16-46-32(45)50-35-24(38)12-8-3-2-7-11-23(37)34-20-9-5-4-6-10-20)31(44)47-18-19-13-14-22(21(33)17-19)48-30-27(41)25(39)26(40)28(49-30)29(42)43/h4-6,9-10,13-14,17,25-28,30,39-41H,2-3,7-8,11-12,15-16,18,33H2,1H3,(H,34,37)(H,35,38)(H,42,43)/t25-,26-,27+,28-,30+/m0/s1
InChIKeySTTDBIZDSNOFSG-NEOPOEGOSA-N
XLogP1.27
TPSA265.74 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 51.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171358337) is (2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN(CCOC(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(N)c1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is STTDBIZDSNOFSG-NEOPOEGOSA-N. The full InChI is InChI=1S/C32H42N4O14/c1-36(15-16-46-32(45)50-35-24(38)12-8-3-2-7-11-23(37)34-20-9-5-4-6-10-20)31(44)47-18-19-13-14-22(21(33)17-19)48-30-27(41)25(39)26(40)28(49-30)29(42)43/h4-6,9-10,13-14,17,25-28,30,39-41H,2-3,7-8,11-12,15-16,18,33H2,1H3,(H,34,37)(H,35,38)(H,42,43)/t25-,26-,27+,28-,30+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 706.70 g/mol, XLogP of 1.27, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-amino-4-[[2-[(8-anilino-8-oxooctanoyl)amino]oxycarbonyloxyethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171358337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).