3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid

C37H50N2O26S2 — CID 172813126

IUPAC3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid
SMILESCOC(=O)C(CSSCC(NC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(=O)O)NC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C37H50N2O26S2/c1-14(40)56-26-24(64-34(62-20(7)46)30(60-18(5)44)28(26)58-16(3)42)10-54-36(51)38-22(32(48)49)12-66-67-13-23(33(50)53-9)39-37(52)55-11-25-27(57-15(2)41)29(59-17(4)43)31(61-19(6)45)35(65-25)63-21(8)47/h22-31,34-35H,10-13H2,1-9H3,(H,38,51)(H,39,52)(H,48,49)
InChIKeySLMGXQMIYBUHON-UHFFFAOYSA-N
MW1002.93 g/mol
LogP-1.02
Rot. Bonds21

About 3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid

3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid (PubChem CID 172813126) has the molecular formula C37H50N2O26S2 and a molecular weight of 1002.93 g/mol. Its IUPAC name is 3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid
PubChem CID172813126
Molecular FormulaC37H50N2O26S2
Molecular Weight1002.93 g/mol
Exact Mass1002.21
IUPAC Name3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid
SMILESCOC(=O)C(CSSCC(NC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(=O)O)NC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C37H50N2O26S2/c1-14(40)56-26-24(64-34(62-20(7)46)30(60-18(5)44)28(26)58-16(3)42)10-54-36(51)38-22(32(48)49)12-66-67-13-23(33(50)53-9)39-37(52)55-11-25-27(57-15(2)41)29(59-17(4)43)31(61-19(6)45)35(65-25)63-21(8)47/h22-31,34-35H,10-13H2,1-9H3,(H,38,51)(H,39,52)(H,48,49)
InChIKeySLMGXQMIYBUHON-UHFFFAOYSA-N
XLogP-1.02
TPSA369.12 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.93
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate
CID 53380722
methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate
CID 88907197
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate
CID 69403118
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101340726
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 91751777

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid (CID 172813126) is 3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid is COC(=O)C(CSSCC(NC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(=O)O)NC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of 3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid?
The InChIKey is SLMGXQMIYBUHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N2O26S2/c1-14(40)56-26-24(64-34(62-20(7)46)30(60-18(5)44)28(26)58-16(3)42)10-54-36(51)38-22(32(48)49)12-66-67-13-23(33(50)53-9)39-37(52)55-11-25-27(57-15(2)41)29(59-17(4)43)31(61-19(6)45)35(65-25)63-21(8)47/h22-31,34-35H,10-13H2,1-9H3,(H,38,51)(H,39,52)(H,48,49).
What are the key properties of 3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid?
3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid has a molecular weight of 1002.93 g/mol, XLogP of -1.02, 21 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 172813126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).