2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate

C30H55N3O4 — CID 143081844

IUPAC2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate
SMILES[H]/N=C1\C(C)CCCC(=C)CN([C@H](OC2CC(N(C)C)CC(C)O2)[C@@H](C)CC(C)C(=O)OCC(C)C)[C@H]1C
InChIInChI=1S/C30H55N3O4/c1-19(2)18-35-30(34)23(6)14-22(5)29(37-27-16-26(32(9)10)15-24(7)36-27)33-17-20(3)12-11-13-21(4)28(31)25(33)8/h19,21-27,29,31H,3,11-18H2,1-2,4-10H3/b31-28+/t21?,22-,23?,24?,25-,26?,27?,29+/m0/s1
InChIKeyPXBTWNPHJWMYKM-LRWFLNANSA-N
MW521.79 g/mol
LogP5.73
Rot. Bonds10

About 2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate

2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate (PubChem CID 143081844) has the molecular formula C30H55N3O4 and a molecular weight of 521.79 g/mol. Its IUPAC name is 2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate.

Molecular Properties

Compound Name2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate
PubChem CID143081844
Molecular FormulaC30H55N3O4
Molecular Weight521.79 g/mol
Exact Mass521.42
IUPAC Name2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate
SMILES[H]/N=C1\C(C)CCCC(=C)CN([C@H](OC2CC(N(C)C)CC(C)O2)[C@@H](C)CC(C)C(=O)OCC(C)C)[C@H]1C
InChIInChI=1S/C30H55N3O4/c1-19(2)18-35-30(34)23(6)14-22(5)29(37-27-16-26(32(9)10)15-24(7)36-27)33-17-20(3)12-11-13-21(4)28(31)25(33)8/h19,21-27,29,31H,3,11-18H2,1-2,4-10H3/b31-28+/t21?,22-,23?,24?,25-,26?,27?,29+/m0/s1
InChIKeyPXBTWNPHJWMYKM-LRWFLNANSA-N
XLogP5.73
TPSA75.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate
CID 142182634
(4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one
CID 142966701
5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid
CID 123522083
ethane;2-methoxy-N,N,6-trimethyloxan-4-amine
CID 143454744
[(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane
CID 143044914
2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 14114444
2-amino-2-methyl-4-[methyl-(3-methylcyclohexyl)amino]pentanamide
CID 64709478
2-methylpropyl N-cyclopentyl-N-methylcarbamate
CID 163485016
3-(dimethylamino)-5-[2-ethoxy-3-[[4-[(1S)-1-hydroxyethyl]-1,2-oxazolidin-2-yl]methyl]cyclohexyl]-N-methylcyclohexane-1-carboxamide
CID 143635267
3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate
CID 142109990
(2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate
CID 142966588
(2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol
CID 140700062

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate?
The IUPAC name of 2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate (CID 143081844) is 2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate.
What is the SMILES notation for 2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate?
The canonical SMILES for 2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate is [H]/N=C1\C(C)CCCC(=C)CN([C@H](OC2CC(N(C)C)CC(C)O2)[C@@H](C)CC(C)C(=O)OCC(C)C)[C@H]1C.
What is the InChIKey of 2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate?
The InChIKey is PXBTWNPHJWMYKM-LRWFLNANSA-N. The full InChI is InChI=1S/C30H55N3O4/c1-19(2)18-35-30(34)23(6)14-22(5)29(37-27-16-26(32(9)10)15-24(7)36-27)33-17-20(3)12-11-13-21(4)28(31)25(33)8/h19,21-27,29,31H,3,11-18H2,1-2,4-10H3/b31-28+/t21?,22-,23?,24?,25-,26?,27?,29+/m0/s1.
What are the key properties of 2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate?
2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate has a molecular weight of 521.79 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4S,5R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2S)-3-imino-2,4-dimethyl-8-methylideneazonan-1-yl]-2,4-dimethylpentanoate is sourced from PubChem (CID 143081844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).