4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid

C29H44ClN3O11 — CID 155523069

IUPAC4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid
SMILESC[C@@H]1O[C@H](O)C[C@@](C)(NC(=O)CCC(=O)O)[C@H]1O[C@@H]1C[C@@](C)(N)[C@@H](O[C@H]2CC[C@H](OC(=O)c3cc(Cl)c[nH]3)[C@@H](C)O2)[C@H](C)O1
InChIInChI=1S/C29H44ClN3O11/c1-14-19(42-27(38)18-10-17(30)13-32-18)6-9-23(40-14)43-25-15(2)41-24(12-28(25,4)31)44-26-16(3)39-22(37)11-29(26,5)33-20(34)7-8-21(35)36/h10,13-16,19,22-26,32,37H,6-9,11-12,31H2,1-5H3,(H,33,34)(H,35,36)/t14-,15+,16+,19+,22+,23+,24-,25+,26+,28-,29-/m1/s1
InChIKeyQMEZOIZTECPILR-VYIWJTTISA-N
MW646.13 g/mol
LogP2.21
Rot. Bonds10

About 4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid

4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid (PubChem CID 155523069) has the molecular formula C29H44ClN3O11 and a molecular weight of 646.13 g/mol. Its IUPAC name is 4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid
PubChem CID155523069
Molecular FormulaC29H44ClN3O11
Molecular Weight646.13 g/mol
Exact Mass645.27
IUPAC Name4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid
SMILESC[C@@H]1O[C@H](O)C[C@@](C)(NC(=O)CCC(=O)O)[C@H]1O[C@@H]1C[C@@](C)(N)[C@@H](O[C@H]2CC[C@H](OC(=O)c3cc(Cl)c[nH]3)[C@@H](C)O2)[C@H](C)O1
InChIInChI=1S/C29H44ClN3O11/c1-14-19(42-27(38)18-10-17(30)13-32-18)6-9-23(40-14)43-25-15(2)41-24(12-28(25,4)31)44-26-16(3)39-22(37)11-29(26,5)33-20(34)7-8-21(35)36/h10,13-16,19,22-26,32,37H,6-9,11-12,31H2,1-5H3,(H,33,34)(H,35,36)/t14-,15+,16+,19+,22+,23+,24-,25+,26+,28-,29-/m1/s1
InChIKeyQMEZOIZTECPILR-VYIWJTTISA-N
XLogP2.21
TPSA200.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.13
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid (CID 155523069) is 4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid is C[C@@H]1O[C@H](O)C[C@@](C)(NC(=O)CCC(=O)O)[C@H]1O[C@@H]1C[C@@](C)(N)[C@@H](O[C@H]2CC[C@H](OC(=O)c3cc(Cl)c[nH]3)[C@@H](C)O2)[C@H](C)O1.
What is the InChIKey of 4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid?
The InChIKey is QMEZOIZTECPILR-VYIWJTTISA-N. The full InChI is InChI=1S/C29H44ClN3O11/c1-14-19(42-27(38)18-10-17(30)13-32-18)6-9-23(40-14)43-25-15(2)41-24(12-28(25,4)31)44-26-16(3)39-22(37)11-29(26,5)33-20(34)7-8-21(35)36/h10,13-16,19,22-26,32,37H,6-9,11-12,31H2,1-5H3,(H,33,34)(H,35,36)/t14-,15+,16+,19+,22+,23+,24-,25+,26+,28-,29-/m1/s1.
What are the key properties of 4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid?
4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 646.13 g/mol, XLogP of 2.21, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R,4R,6S)-3-[(2R,4R,5R,6S)-4-amino-5-[(2S,5S,6R)-5-(4-chloro-1H-pyrrole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-hydroxy-2,4-dimethyloxan-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155523069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).