(2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid

C32H52N4O13S2 — CID 158304779

About (2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid

(2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid (PubChem CID 158304779) has the molecular formula C32H52N4O13S2 and a molecular weight of 764.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid
• PubChem CID: 158304779
• Molecular Formula: C32H52N4O13S2
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.30
• IUPAC Name: (2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid
• SMILES: CC[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CSSCCOC(=O)NNC(=O)[C@@H](C)C[C@@H](C)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C32H52N4O13S2/c1-4-21(7-10-26(41)33-15-24(39)27(42)28(43)25(40)16-37)30(45)34-23(31(46)47)17-51-50-12-11-49-32(48)36-35-29(44)19(3)13-18(2)14-20-5-8-22(38)9-6-20/h5-6,8-9,18-19,21,23-25,27-28,37-40,42-43H,4,7,10-17H2,1-3H3,(H,33,41)(H,34,45)(H,35,44)(H,36,48)(H,46,47)/t18-,19+,21+,23-,24+,25-,27-,28-/m1/s1
• InChIKey: YDDZIRZJBMMGTQ-LTNDIZNQSA-N
• XLogP: -0.34
• TPSA: 284.31 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid (CID 158304779) is (2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid is CC[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CSSCCOC(=O)NNC(=O)[C@@H](C)C[C@@H](C)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid?

The InChIKey is YDDZIRZJBMMGTQ-LTNDIZNQSA-N. The full InChI is InChI=1S/C32H52N4O13S2/c1-4-21(7-10-26(41)33-15-24(39)27(42)28(43)25(40)16-37)30(45)34-23(31(46)47)17-51-50-12-11-49-32(48)36-35-29(44)19(3)13-18(2)14-20-5-8-22(38)9-6-20/h5-6,8-9,18-19,21,23-25,27-28,37-40,42-43H,4,7,10-17H2,1-3H3,(H,33,41)(H,34,45)(H,35,44)(H,36,48)(H,46,47)/t18-,19+,21+,23-,24+,25-,27-,28-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid?

(2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid has a molecular weight of 764.92 g/mol, XLogP of -0.34, 24 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 158304779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).