(2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C31H39N3O12S — CID 54671916

IUPAC(2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C31H39N3O12S/c1-17(36)32-25-22(37)14-31(30(44)45,46-27(25)26(40)23(38)15-35)47-16-24(39)33-20(12-18-8-4-2-5-9-18)28(41)34-21(29(42)43)13-19-10-6-3-7-11-19/h2-11,20-23,25-27,35,37-38,40H,12-16H2,1H3,(H,32,36)(H,33,39)(H,34,41)(H,42,43)(H,44,45)/t20-,21-,22-,23+,25+,26+,27+,31-/m0/s1
InChIKeyJFWMEZVMCGOFOT-HZZLHDMXSA-N
MW677.73 g/mol
LogP-1.59
Rot. Bonds16

About (2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 54671916) has the molecular formula C31H39N3O12S and a molecular weight of 677.73 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID54671916
Molecular FormulaC31H39N3O12S
Molecular Weight677.73 g/mol
Exact Mass677.23
IUPAC Name(2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C31H39N3O12S/c1-17(36)32-25-22(37)14-31(30(44)45,46-27(25)26(40)23(38)15-35)47-16-24(39)33-20(12-18-8-4-2-5-9-18)28(41)34-21(29(42)43)13-19-10-6-3-7-11-19/h2-11,20-23,25-27,35,37-38,40H,12-16H2,1H3,(H,32,36)(H,33,39)(H,34,41)(H,42,43)(H,44,45)/t20-,21-,22-,23+,25+,26+,27+,31-/m0/s1
InChIKeyJFWMEZVMCGOFOT-HZZLHDMXSA-N
XLogP-1.59
TPSA252.05 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.73
LogP ≤ 5-1.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 54671916) is (2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is JFWMEZVMCGOFOT-HZZLHDMXSA-N. The full InChI is InChI=1S/C31H39N3O12S/c1-17(36)32-25-22(37)14-31(30(44)45,46-27(25)26(40)23(38)15-35)47-16-24(39)33-20(12-18-8-4-2-5-9-18)28(41)34-21(29(42)43)13-19-10-6-3-7-11-19/h2-11,20-23,25-27,35,37-38,40H,12-16H2,1H3,(H,32,36)(H,33,39)(H,34,41)(H,42,43)(H,44,45)/t20-,21-,22-,23+,25+,26+,27+,31-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 677.73 g/mol, XLogP of -1.59, 16 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-acetamido-2-[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 54671916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).