(2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide

C58H66N4O12S2 — CID 89269079

About (2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide

(2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide (PubChem CID 89269079) has the molecular formula C58H66N4O12S2 and a molecular weight of 1075.32 g/mol. Its IUPAC name is (2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide
• PubChem CID: 89269079
• Molecular Formula: C58H66N4O12S2
• Molecular Weight: 1075.32 g/mol
• Exact Mass: 1074.41
• IUPAC Name: (2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide
• SMILES: O=C(NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C58H66N4O12S2/c63-33-45-49(65)51(67)47(55(71)73-45)61-53(69)43(35-75-57(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39)59-31-32-60-44(54(70)62-48-52(68)50(66)46(34-64)74-56(48)72)36-76-58(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30,43-52,55-56,59-60,63-68,71-72H,31-36H2,(H,61,69)(H,62,70)/t43-,44-,45+,46+,47?,48?,49+,50+,51+,52+,55?,56?/m0/s1
• InChIKey: SPOOOZXPMHKBSO-ODZKBQLDSA-N
• XLogP: 2.19
• TPSA: 262.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.32
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide?

The IUPAC name of (2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide (CID 89269079) is (2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide.

What is the SMILES notation for (2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide?

The canonical SMILES for (2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide is O=C(NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide?

The InChIKey is SPOOOZXPMHKBSO-ODZKBQLDSA-N. The full InChI is InChI=1S/C58H66N4O12S2/c63-33-45-49(65)51(67)47(55(71)73-45)61-53(69)43(35-75-57(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39)59-31-32-60-44(54(70)62-48-52(68)50(66)46(34-64)74-56(48)72)36-76-58(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30,43-52,55-56,59-60,63-68,71-72H,31-36H2,(H,61,69)(H,62,70)/t43-,44-,45+,46+,47?,48?,49+,50+,51+,52+,55?,56?/m0/s1.

What are the key properties of (2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide?

(2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide has a molecular weight of 1075.32 g/mol, XLogP of 2.19, 23 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide is sourced from PubChem (CID 89269079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).