(2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide

C13H25N3O8 — CID 102122427

IUPAC(2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCO[C@H]1O[C@H](CNC(=O)[C@@H]2N[C@H](CN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H25N3O8/c1-23-13-11(21)10(20)8(18)5(24-13)3-15-12(22)6-9(19)7(17)4(2-14)16-6/h4-11,13,16-21H,2-3,14H2,1H3,(H,15,22)/t4-,5-,6-,7-,8-,9-,10+,11-,13+/m1/s1
InChIKeySYRIXVABDDSSAH-HFPHNPANSA-N
MW351.36 g/mol
LogP-5.42
Rot. Bonds5

About (2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide

(2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 102122427) has the molecular formula C13H25N3O8 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID102122427
Molecular FormulaC13H25N3O8
Molecular Weight351.36 g/mol
Exact Mass351.16
IUPAC Name(2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCO[C@H]1O[C@H](CNC(=O)[C@@H]2N[C@H](CN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H25N3O8/c1-23-13-11(21)10(20)8(18)5(24-13)3-15-12(22)6-9(19)7(17)4(2-14)16-6/h4-11,13,16-21H,2-3,14H2,1H3,(H,15,22)/t4-,5-,6-,7-,8-,9-,10+,11-,13+/m1/s1
InChIKeySYRIXVABDDSSAH-HFPHNPANSA-N
XLogP-5.42
TPSA186.76 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.36
LogP ≤ 5-5.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2,2-dimethyl-N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanamide
CID 11616084
(4S,5S,6R)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol
CID 59109229
(2R,3R,4S,5S,6S)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol
CID 131089341
N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanamide
CID 11708716
(2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol;hydrochloride
CID 131842478
[(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102122424
1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea
CID 10533592
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
4-sulfamoyl-N-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzamide
CID 166628221
methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate
CID 101078639
1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea
CID 124921536

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide (CID 102122427) is (2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide is CO[C@H]1O[C@H](CNC(=O)[C@@H]2N[C@H](CN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is SYRIXVABDDSSAH-HFPHNPANSA-N. The full InChI is InChI=1S/C13H25N3O8/c1-23-13-11(21)10(20)8(18)5(24-13)3-15-12(22)6-9(19)7(17)4(2-14)16-6/h4-11,13,16-21H,2-3,14H2,1H3,(H,15,22)/t4-,5-,6-,7-,8-,9-,10+,11-,13+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide?
(2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 351.36 g/mol, XLogP of -5.42, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102122427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).