(2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid

C32H40N2O10S — CID 175630602

About (2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid

(2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid (PubChem CID 175630602) has the molecular formula C32H40N2O10S and a molecular weight of 644.74 g/mol. Its IUPAC name is (2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid
• PubChem CID: 175630602
• Molecular Formula: C32H40N2O10S
• Molecular Weight: 644.74 g/mol
• Exact Mass: 644.24
• IUPAC Name: (2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid
• SMILES: C#CCOCCOCCS[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H](C[C@H](O)CNC(=O)Cc2ccc(-c3ccccc3)cc2)O1
• InChI: InChI=1S/C32H40N2O10S/c1-2-12-42-13-14-43-15-16-45-32(31(40)41)19-26(37)30(34-29(39)21-35)27(44-32)18-25(36)20-33-28(38)17-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h1,3-11,25-27,30,35-37H,12-21H2,(H,33,38)(H,34,39)(H,40,41)/t25-,26-,27-,30+,32-/m0/s1
• InChIKey: KIPONYBIBJQIBE-AVUOQVJTSA-N
• XLogP: 0.57
• TPSA: 183.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.74
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid (CID 175630602) is (2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid is C#CCOCCOCCS[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H](C[C@H](O)CNC(=O)Cc2ccc(-c3ccccc3)cc2)O1.

What is the InChIKey of (2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid?

The InChIKey is KIPONYBIBJQIBE-AVUOQVJTSA-N. The full InChI is InChI=1S/C32H40N2O10S/c1-2-12-42-13-14-43-15-16-45-32(31(40)41)19-26(37)30(34-29(39)21-35)27(44-32)18-25(36)20-33-28(38)17-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h1,3-11,25-27,30,35-37H,12-21H2,(H,33,38)(H,34,39)(H,40,41)/t25-,26-,27-,30+,32-/m0/s1.

What are the key properties of (2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid?

(2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid has a molecular weight of 644.74 g/mol, XLogP of 0.57, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid is sourced from PubChem (CID 175630602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).