N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide

C22H37N3O13 — CID 163022445

IUPACN-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide
SMILESCO[C@H]1O[C@@H](C)[C@H](NC=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C22H37N3O13/c1-8-11(23-5-26)14(29)16(31)21(35-8)38-19-15(30)12(24-6-27)9(2)36-22(19)37-18-13(25-7-28)10(3)34-20(33-4)17(18)32/h5-22,29-32H,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t8-,9+,10+,11-,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m1/s1
InChIKeyBKRKHRZXXJGIQO-MCQXRKFYSA-N
MW551.55 g/mol
LogP-4.57
Rot. Bonds11

About N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide

N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide (PubChem CID 163022445) has the molecular formula C22H37N3O13 and a molecular weight of 551.55 g/mol. Its IUPAC name is N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide.

Molecular Properties

Compound NameN-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide
PubChem CID163022445
Molecular FormulaC22H37N3O13
Molecular Weight551.55 g/mol
Exact Mass551.23
IUPAC NameN-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide
SMILESCO[C@H]1O[C@@H](C)[C@H](NC=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C22H37N3O13/c1-8-11(23-5-26)14(29)16(31)21(35-8)38-19-15(30)12(24-6-27)9(2)36-22(19)37-18-13(25-7-28)10(3)34-20(33-4)17(18)32/h5-22,29-32H,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t8-,9+,10+,11-,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m1/s1
InChIKeyBKRKHRZXXJGIQO-MCQXRKFYSA-N
XLogP-4.57
TPSA223.60 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 5-4.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2R,3S,4S,5S)-5-[(2R,3S,4S,5S,6R)-5-formamido-3-[(2R,3S,4S,5S,6R)-5-formamido-3-[(2R,3S,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl]formamide
CID 91846013
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-4-hydroxy-6-methoxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163115163
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101465090
(2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-6-carbamoyl-5-[(2S,3R,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxamide
CID 171124445
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 139084048
(2R,3R,5S)-2-methoxy-6-methyloxane-3,4,5-triol
CID 155602482
(2R,5R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 59892948
(2S,3R,4R,5S,6R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 12904923
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 101072516
(2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol
CID 162842808
N-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 168831152
(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91856640

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide?
The IUPAC name of N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide (CID 163022445) is N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide.
What is the SMILES notation for N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide?
The canonical SMILES for N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide is CO[C@H]1O[C@@H](C)[C@H](NC=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@@H](O)[C@H]2O)[C@H]1O.
What is the InChIKey of N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide?
The InChIKey is BKRKHRZXXJGIQO-MCQXRKFYSA-N. The full InChI is InChI=1S/C22H37N3O13/c1-8-11(23-5-26)14(29)16(31)21(35-8)38-19-15(30)12(24-6-27)9(2)36-22(19)37-18-13(25-7-28)10(3)34-20(33-4)17(18)32/h5-22,29-32H,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t8-,9+,10+,11-,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m1/s1.
What are the key properties of N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide?
N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide has a molecular weight of 551.55 g/mol, XLogP of -4.57, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5S,6S)-5-formamido-2-[(2S,3R,4S,5S,6S)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]formamide is sourced from PubChem (CID 163022445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).