[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate

C28H48N2O18S2 — CID 124939276

IUPAC[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](CSSC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H48N2O18S2/c1-27(2,3)47-25(41)29-11(21(37)43-7-13-15(31)17(33)19(35)23(39)45-13)9-49-50-10-12(30-26(42)48-28(4,5)6)22(38)44-8-14-16(32)18(34)20(36)24(40)46-14/h11-20,23-24,31-36,39-40H,7-10H2,1-6H3,(H,29,41)(H,30,42)/t11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,23+,24+/m1/s1
InChIKeyNVRUMGAPYRSOQF-PPKQKZLFSA-N
MW764.82 g/mol
LogP-3.16
Rot. Bonds13

About [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate

[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate (PubChem CID 124939276) has the molecular formula C28H48N2O18S2 and a molecular weight of 764.82 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate
PubChem CID124939276
Molecular FormulaC28H48N2O18S2
Molecular Weight764.82 g/mol
Exact Mass764.23
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](CSSC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H48N2O18S2/c1-27(2,3)47-25(41)29-11(21(37)43-7-13-15(31)17(33)19(35)23(39)45-13)9-49-50-10-12(30-26(42)48-28(4,5)6)22(38)44-8-14-16(32)18(34)20(36)24(40)46-14/h11-20,23-24,31-36,39-40H,7-10H2,1-6H3,(H,29,41)(H,30,42)/t11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,23+,24+/m1/s1
InChIKeyNVRUMGAPYRSOQF-PPKQKZLFSA-N
XLogP-3.16
TPSA309.56 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.82
LogP ≤ 5-3.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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 [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate (CID 124939276) is [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate is CC(C)(C)OC(=O)N[C@H](CSSC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate?
The InChIKey is NVRUMGAPYRSOQF-PPKQKZLFSA-N. The full InChI is InChI=1S/C28H48N2O18S2/c1-27(2,3)47-25(41)29-11(21(37)43-7-13-15(31)17(33)19(35)23(39)45-13)9-49-50-10-12(30-26(42)48-28(4,5)6)22(38)44-8-14-16(32)18(34)20(36)24(40)46-14/h11-20,23-24,31-36,39-40H,7-10H2,1-6H3,(H,29,41)(H,30,42)/t11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,23+,24+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate?
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate has a molecular weight of 764.82 g/mol, XLogP of -3.16, 13 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate is sourced from PubChem (CID 124939276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).