(2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride

C19H38ClN3O6 — CID 171687729

IUPAC(2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride
SMILESCC(=O)N1CCN(C(=O)[C@H](N)CC(C)C)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1.Cl
InChIInChI=1S/C19H37N3O6.ClH/c1-13(2)10-15(20)19(27)21-6-4-5-9-28-12-17(25)18(26)16(24)11-22(8-7-21)14(3)23;/h13,15-18,24-26H,4-12,20H2,1-3H3;1H/t15-,16+,17-,18-;/m1./s1
InChIKeyDZWGNOAWUAVCGI-ZUOOQOPRSA-N
MW439.98 g/mol
LogP-0.65
Rot. Bonds3

About (2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride

(2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride (PubChem CID 171687729) has the molecular formula C19H38ClN3O6 and a molecular weight of 439.98 g/mol. Its IUPAC name is (2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride
PubChem CID171687729
Molecular FormulaC19H38ClN3O6
Molecular Weight439.98 g/mol
Exact Mass439.24
IUPAC Name(2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride
SMILESCC(=O)N1CCN(C(=O)[C@H](N)CC(C)C)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1.Cl
InChIInChI=1S/C19H37N3O6.ClH/c1-13(2)10-15(20)19(27)21-6-4-5-9-28-12-17(25)18(26)16(24)11-22(8-7-21)14(3)23;/h13,15-18,24-26H,4-12,20H2,1-3H3;1H/t15-,16+,17-,18-;/m1./s1
InChIKeyDZWGNOAWUAVCGI-ZUOOQOPRSA-N
XLogP-0.65
TPSA136.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one
CID 155997240
(2R)-1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-3-methylbutan-1-one
CID 155997132
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
(2S)-2-amino-4-methyl-1-piperidin-1-ylpentan-1-one
CID 22690990
1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one
CID 155997127
1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998290
1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155997236
2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200
1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride
CID 171687711
(3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid
CID 155997145
(2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119886581
2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylpentan-1-one
CID 102957127

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride?
The IUPAC name of (2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride (CID 171687729) is (2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride.
What is the SMILES notation for (2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride?
The canonical SMILES for (2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride is CC(=O)N1CCN(C(=O)[C@H](N)CC(C)C)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1.Cl.
What is the InChIKey of (2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride?
The InChIKey is DZWGNOAWUAVCGI-ZUOOQOPRSA-N. The full InChI is InChI=1S/C19H37N3O6.ClH/c1-13(2)10-15(20)19(27)21-6-4-5-9-28-12-17(25)18(26)16(24)11-22(8-7-21)14(3)23;/h13,15-18,24-26H,4-12,20H2,1-3H3;1H/t15-,16+,17-,18-;/m1./s1.
What are the key properties of (2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride?
(2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride has a molecular weight of 439.98 g/mol, XLogP of -0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 171687729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).