[2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate

C39H43N3O15 — CID 44661813

IUPAC[2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate
SMILESCC1(C)OC2O[C@H](C(COC(=O)CNC(=O)OCc3ccccc3)OC(=O)CNC(=O)OCc3ccccc3)C(OC(=O)CNC(=O)OCc3ccccc3)C2O1
InChIInChI=1S/C39H43N3O15/c1-39(2)56-34-33(54-31(45)20-42-38(48)52-23-27-16-10-5-11-17-27)32(55-35(34)57-39)28(53-30(44)19-41-37(47)51-22-26-14-8-4-9-15-26)24-49-29(43)18-40-36(46)50-21-25-12-6-3-7-13-25/h3-17,28,32-35H,18-24H2,1-2H3,(H,40,46)(H,41,47)(H,42,48)/t28?,32-,33?,34?,35?/m1/s1
InChIKeyUWNHGNFQFGCESF-AZPHDDPXSA-N
MW793.78 g/mol
LogP3.01
Rot. Bonds17

About [2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate

[2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 44661813) has the molecular formula C39H43N3O15 and a molecular weight of 793.78 g/mol. Its IUPAC name is [2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name[2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate
PubChem CID44661813
Molecular FormulaC39H43N3O15
Molecular Weight793.78 g/mol
Exact Mass793.27
IUPAC Name[2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate
SMILESCC1(C)OC2O[C@H](C(COC(=O)CNC(=O)OCc3ccccc3)OC(=O)CNC(=O)OCc3ccccc3)C(OC(=O)CNC(=O)OCc3ccccc3)C2O1
InChIInChI=1S/C39H43N3O15/c1-39(2)56-34-33(54-31(45)20-42-38(48)52-23-27-16-10-5-11-17-27)32(55-35(34)57-39)28(53-30(44)19-41-37(47)51-22-26-14-8-4-9-15-26)24-49-29(43)18-40-36(46)50-21-25-12-6-3-7-13-25/h3-17,28,32-35H,18-24H2,1-2H3,(H,40,46)(H,41,47)(H,42,48)/t28?,32-,33?,34?,35?/m1/s1
InChIKeyUWNHGNFQFGCESF-AZPHDDPXSA-N
XLogP3.01
TPSA221.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.78
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate with MolForge

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Related Compounds

1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 44662297
[(3aR,5R,6S,6aR)-5-(1-acetyloxy-2-trityloxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 22696391
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
CID 102254248
methyl (3R)-3-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-formyloxypropanoate
CID 11057992
methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate
CID 10811468
[(2S)-2-[(3aR,5S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
CID 89152077
benzyl N-[(1S)-2-hydroxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]carbamate
CID 11101929
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2-(phenylmethoxycarbonylamino)acetate
CID 100917352
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
benzyl N-[(1S,2S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dihydroxypropan-2-yl]carbamate
CID 11326560

Frequently Asked Questions

What is the IUPAC name of [2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of [2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate (CID 44661813) is [2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for [2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for [2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate is CC1(C)OC2O[C@H](C(COC(=O)CNC(=O)OCc3ccccc3)OC(=O)CNC(=O)OCc3ccccc3)C(OC(=O)CNC(=O)OCc3ccccc3)C2O1.
What is the InChIKey of [2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is UWNHGNFQFGCESF-AZPHDDPXSA-N. The full InChI is InChI=1S/C39H43N3O15/c1-39(2)56-34-33(54-31(45)20-42-38(48)52-23-27-16-10-5-11-17-27)32(55-35(34)57-39)28(53-30(44)19-41-37(47)51-22-26-14-8-4-9-15-26)24-49-29(43)18-40-36(46)50-21-25-12-6-3-7-13-25/h3-17,28,32-35H,18-24H2,1-2H3,(H,40,46)(H,41,47)(H,42,48)/t28?,32-,33?,34?,35?/m1/s1.
What are the key properties of [2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate?
[2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 793.78 g/mol, XLogP of 3.01, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 44661813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).