(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

C23H45N3O6 — CID 155997132

IUPAC(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
SMILESCC(=O)N1CCN(C(=O)[C@H](N)C(C)C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1
InChIInChI=1S/C23H45N3O6/c1-16(2)8-13-32-20-14-26(18(5)27)11-10-25(23(30)21(24)17(3)4)9-6-7-12-31-15-19(28)22(20)29/h16-17,19-22,28-29H,6-15,24H2,1-5H3/t19-,20-,21-,22-/m1/s1
InChIKeyUMZXZUCWFUFOJY-GXRSIYKFSA-N
MW459.63 g/mol
LogP0.61
Rot. Bonds6

About (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

(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 (PubChem CID 155997132) has the molecular formula C23H45N3O6 and a molecular weight of 459.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155997132
Molecular FormulaC23H45N3O6
Molecular Weight459.63 g/mol
Exact Mass459.33
IUPAC Name(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
SMILESCC(=O)N1CCN(C(=O)[C@H](N)C(C)C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1
InChIInChI=1S/C23H45N3O6/c1-16(2)8-13-32-20-14-26(18(5)27)11-10-25(23(30)21(24)17(3)4)9-6-7-12-31-15-19(28)22(20)29/h16-17,19-22,28-29H,6-15,24H2,1-5H3/t19-,20-,21-,22-/m1/s1
InChIKeyUMZXZUCWFUFOJY-GXRSIYKFSA-N
XLogP0.61
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 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

(2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one
CID 155997160
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-[(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
1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone
CID 155998182
1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998180
(2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one
CID 155997240
1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998214
(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
1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998215
[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1-methylpyrrole-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
CID 155997328
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155998037
(2S)-2-amino-3-methyl-1-[4-(3-methylbutoxy)piperidin-1-yl]butan-1-one;hydrochloride
CID 119296128

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCN(C(=O)[C@H](N)C(C)C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1.
What is the InChIKey of (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?
The InChIKey is UMZXZUCWFUFOJY-GXRSIYKFSA-N. The full InChI is InChI=1S/C23H45N3O6/c1-16(2)8-13-32-20-14-26(18(5)27)11-10-25(23(30)21(24)17(3)4)9-6-7-12-31-15-19(28)22(20)29/h16-17,19-22,28-29H,6-15,24H2,1-5H3/t19-,20-,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.63 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155997132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).