[(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate

C34H60N2O8 — CID 172866623

IUPAC[(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate
SMILESCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)[C@H](CC(C)C)NC(=O)CCCCCCC
InChIInChI=1S/C34H60N2O8/c1-7-9-11-13-15-17-29(37)35-25(19-23(3)4)33(39)43-27-21-41-32-28(22-42-31(27)32)44-34(40)26(20-24(5)6)36-30(38)18-16-14-12-10-8-2/h23-28,31-32H,7-22H2,1-6H3,(H,35,37)(H,36,38)/t25-,26-,27-,28+,31+,32+/m0/s1
InChIKeyCHIMNMBYEFKHOO-CZMJDTDDSA-N
MW624.86 g/mol
LogP5.39
Rot. Bonds22

About [(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate

[(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate (PubChem CID 172866623) has the molecular formula C34H60N2O8 and a molecular weight of 624.86 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate
PubChem CID172866623
Molecular FormulaC34H60N2O8
Molecular Weight624.86 g/mol
Exact Mass624.43
IUPAC Name[(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate
SMILESCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)[C@H](CC(C)C)NC(=O)CCCCCCC
InChIInChI=1S/C34H60N2O8/c1-7-9-11-13-15-17-29(37)35-25(19-23(3)4)33(39)43-27-21-41-32-28(22-42-31(27)32)44-34(40)26(20-24(5)6)36-30(38)18-16-14-12-10-8-2/h23-28,31-32H,7-22H2,1-6H3,(H,35,37)(H,36,38)/t25-,26-,27-,28+,31+,32+/m0/s1
InChIKeyCHIMNMBYEFKHOO-CZMJDTDDSA-N
XLogP5.39
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.86
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate with MolForge

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Related Compounds

methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate
CID 158538535

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate?
The IUPAC name of [(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate (CID 172866623) is [(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate is CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)[C@H](CC(C)C)NC(=O)CCCCCCC.
What is the InChIKey of [(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate?
The InChIKey is CHIMNMBYEFKHOO-CZMJDTDDSA-N. The full InChI is InChI=1S/C34H60N2O8/c1-7-9-11-13-15-17-29(37)35-25(19-23(3)4)33(39)43-27-21-41-32-28(22-42-31(27)32)44-34(40)26(20-24(5)6)36-30(38)18-16-14-12-10-8-2/h23-28,31-32H,7-22H2,1-6H3,(H,35,37)(H,36,38)/t25-,26-,27-,28+,31+,32+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate?
[(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate has a molecular weight of 624.86 g/mol, XLogP of 5.39, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate is sourced from PubChem (CID 172866623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).