[(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate

C39H73N3O9 — CID 11578525

IUPAC[(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate
SMILESCCCCCCCCCCCCC[C@@H](OC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)O)[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C39H73N3O9/c1-12-13-14-15-16-17-18-19-20-21-22-23-30(28(5)34-27(4)25-48-39(10,11)50-34)49-31(44)24-40-35(45)33(29(6)43)41-36(46)32(26(2)3)42-37(47)51-38(7,8)9/h26-30,32-34,43H,12-25H2,1-11H3,(H,40,45)(H,41,46)(H,42,47)/t27-,28-,29+,30+,32-,33-,34-/m0/s1
InChIKeyNPZJBABISRLEJK-WUPQEODKSA-N
MW728.03 g/mol
LogP6.55
Rot. Bonds23

About [(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate

[(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate (PubChem CID 11578525) has the molecular formula C39H73N3O9 and a molecular weight of 728.03 g/mol. Its IUPAC name is [(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate.

Molecular Properties

Compound Name[(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate
PubChem CID11578525
Molecular FormulaC39H73N3O9
Molecular Weight728.03 g/mol
Exact Mass727.53
IUPAC Name[(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate
SMILESCCCCCCCCCCCCC[C@@H](OC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)O)[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C39H73N3O9/c1-12-13-14-15-16-17-18-19-20-21-22-23-30(28(5)34-27(4)25-48-39(10,11)50-34)49-31(44)24-40-35(45)33(29(6)43)41-36(46)32(26(2)3)42-37(47)51-38(7,8)9/h26-30,32-34,43H,12-25H2,1-11H3,(H,40,45)(H,41,46)(H,42,47)/t27-,28-,29+,30+,32-,33-,34-/m0/s1
InChIKeyNPZJBABISRLEJK-WUPQEODKSA-N
XLogP6.55
TPSA161.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.03
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate 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

[(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate
CID 11498493
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-5-hydroxynonan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10623727
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361
(2R,3R,4R,5R)-3-hydroxy-5-[(2S,3R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]oxy-2,4-dimethyloctadecanoic acid
CID 11721986
(2R,3R,4R,5R)-2-ethyl-3-hydroxy-5-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxypropanoyl]oxy-4-methyloctadecanoic acid
CID 11714839
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
CID 172608163
methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11438503
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
methyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 145435443

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate?
The IUPAC name of [(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate (CID 11578525) is [(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate.
What is the SMILES notation for [(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate?
The canonical SMILES for [(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate is CCCCCCCCCCCCC[C@@H](OC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)O)[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1C.
What is the InChIKey of [(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate?
The InChIKey is NPZJBABISRLEJK-WUPQEODKSA-N. The full InChI is InChI=1S/C39H73N3O9/c1-12-13-14-15-16-17-18-19-20-21-22-23-30(28(5)34-27(4)25-48-39(10,11)50-34)49-31(44)24-40-35(45)33(29(6)43)41-36(46)32(26(2)3)42-37(47)51-38(7,8)9/h26-30,32-34,43H,12-25H2,1-11H3,(H,40,45)(H,41,46)(H,42,47)/t27-,28-,29+,30+,32-,33-,34-/m0/s1.
What are the key properties of [(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate?
[(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate has a molecular weight of 728.03 g/mol, XLogP of 6.55, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexadecan-3-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate is sourced from PubChem (CID 11578525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).