methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate

C26H38N2O16S2 — CID 25227985

IUPACmethyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate
SMILESCOC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(=O)OC)NC(C)=O
InChIInChI=1S/C26H38N2O16S2/c1-12(29)27-18(25(36)38-7)10-45-46-11-19(26(37)39-8)28-24(35)23(44-17(6)34)22(43-16(5)33)21(42-15(4)32)20(41-14(3)31)9-40-13(2)30/h18-23H,9-11H2,1-8H3,(H,27,29)(H,28,35)/t18-,19-,20+,21+,22-,23+/m0/s1
InChIKeyBTGRBNGGVMXVHT-FAQXLEIZSA-N
MW698.72 g/mol
LogP-1.01
Rot. Bonds19

About methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate

methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate (PubChem CID 25227985) has the molecular formula C26H38N2O16S2 and a molecular weight of 698.72 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate
PubChem CID25227985
Molecular FormulaC26H38N2O16S2
Molecular Weight698.72 g/mol
Exact Mass698.17
IUPAC Namemethyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate
SMILESCOC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(=O)OC)NC(C)=O
InChIInChI=1S/C26H38N2O16S2/c1-12(29)27-18(25(36)38-7)10-45-46-11-19(26(37)39-8)28-24(35)23(44-17(6)34)22(43-16(5)33)21(42-15(4)32)20(41-14(3)31)9-40-13(2)30/h18-23H,9-11H2,1-8H3,(H,27,29)(H,28,35)/t18-,19-,20+,21+,22-,23+/m0/s1
InChIKeyBTGRBNGGVMXVHT-FAQXLEIZSA-N
XLogP-1.01
TPSA242.30 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.72
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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 methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate
CID 25227982
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
[(2S,3R,4R,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535598
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate
CID 101074456
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate
CID 11488665
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate (CID 25227985) is methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate is COC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(=O)OC)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate?
The InChIKey is BTGRBNGGVMXVHT-FAQXLEIZSA-N. The full InChI is InChI=1S/C26H38N2O16S2/c1-12(29)27-18(25(36)38-7)10-45-46-11-19(26(37)39-8)28-24(35)23(44-17(6)34)22(43-16(5)33)21(42-15(4)32)20(41-14(3)31)9-40-13(2)30/h18-23H,9-11H2,1-8H3,(H,27,29)(H,28,35)/t18-,19-,20+,21+,22-,23+/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate?
methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate has a molecular weight of 698.72 g/mol, XLogP of -1.01, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate is sourced from PubChem (CID 25227985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).