(2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid

C26H38N4O11 — CID 163265498

IUPAC(2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
SMILESCC(=O)NCCC(=O)Nc1cc(COC(=O)N(C)CCN(C)C(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](C)[C@H]1O
InChIInChI=1S/C26H38N4O11/c1-14-21(34)23(24(36)37)41-25(22(14)35)40-19-7-6-17(12-18(19)28-20(33)8-9-27-15(2)31)13-39-26(38)30(5)11-10-29(4)16(3)32/h6-7,12,14,21-23,25,34-35H,8-11,13H2,1-5H3,(H,27,31)(H,28,33)(H,36,37)/t14-,21-,22+,23-,25+/m0/s1
InChIKeyMBBRDZJOGSYUQG-MTLWIEGNSA-N
MW582.61 g/mol
LogP-0.26
Rot. Bonds12

About (2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid (PubChem CID 163265498) has the molecular formula C26H38N4O11 and a molecular weight of 582.61 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
PubChem CID163265498
Molecular FormulaC26H38N4O11
Molecular Weight582.61 g/mol
Exact Mass582.25
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
SMILESCC(=O)NCCC(=O)Nc1cc(COC(=O)N(C)CCN(C)C(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](C)[C@H]1O
InChIInChI=1S/C26H38N4O11/c1-14-21(34)23(24(36)37)41-25(22(14)35)40-19-7-6-17(12-18(19)28-20(33)8-9-27-15(2)31)13-39-26(38)30(5)11-10-29(4)16(3)32/h6-7,12,14,21-23,25,34-35H,8-11,13H2,1-5H3,(H,27,31)(H,28,33)(H,36,37)/t14-,21-,22+,23-,25+/m0/s1
InChIKeyMBBRDZJOGSYUQG-MTLWIEGNSA-N
XLogP-0.26
TPSA204.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 5-0.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-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-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid (CID 163265498) is (2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid is CC(=O)NCCC(=O)Nc1cc(COC(=O)N(C)CCN(C)C(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](C)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?
The InChIKey is MBBRDZJOGSYUQG-MTLWIEGNSA-N. The full InChI is InChI=1S/C26H38N4O11/c1-14-21(34)23(24(36)37)41-25(22(14)35)40-19-7-6-17(12-18(19)28-20(33)8-9-27-15(2)31)13-39-26(38)30(5)11-10-29(4)16(3)32/h6-7,12,14,21-23,25,34-35H,8-11,13H2,1-5H3,(H,27,31)(H,28,33)(H,36,37)/t14-,21-,22+,23-,25+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid has a molecular weight of 582.61 g/mol, XLogP of -0.26, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid is sourced from PubChem (CID 163265498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).