[(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid

C82H87F3N12O22 — CID 46887603

About [(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid

[(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid (PubChem CID 46887603) has the molecular formula C82H87F3N12O22 and a molecular weight of 1649.65 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 46887603
• Molecular Formula: C82H87F3N12O22
• Molecular Weight: 1649.65 g/mol
• Exact Mass: 1648.60
• IUPAC Name: [(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid
• SMILES: NCC[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@@H]1C[C@H](N)[C@@H](C[C@H]2O[C@H](CN)[C@@H](OC(=O)Nc3ccccc3)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc2ccccc2)[C@H]1O[C@H]1O[C@H](COC(=O)Nc2ccccc2)[C@@H](OC(=O)Nc2ccccc2)[C@H](N)[C@H]1OC(=O)Cc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C80H86N12O20.C2HF3O2/c81-42-41-59(105-75(96)86-50-29-13-3-14-30-50)72(94)92-58-45-57(83)56(44-60-68(110-78(99)89-53-35-19-6-20-36-53)71(112-80(101)91-55-39-23-8-24-40-55)69(61(46-82)103-60)111-79(100)90-54-37-21-7-22-38-54)65(108-76(97)87-51-31-15-4-16-32-51)66(58)107-73-70(106-63(93)43-48-25-9-1-10-26-48)64(84)67(109-77(98)88-52-33-17-5-18-34-52)62(104-73)47-102-74(95)85-49-27-11-2-12-28-49;3-2(4,5)1(6)7/h1-40,56-62,64-71,73H,41-47,81-84H2,(H,85,95)(H,86,96)(H,87,97)(H,88,98)(H,89,99)(H,90,100)(H,91,101)(H,92,94);(H,6,7)/t56-,57+,58-,59+,60-,61-,62-,64+,65+,66+,67-,68+,69-,70-,71-,73-;/m1./s1
• InChIKey: VQPYCHVXLHPEFX-BRLCEBCGSA-N
• XLogP: 10.46
• TPSA: 492.78 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1649.65
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid (CID 46887603) is [(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid is NCC[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@@H]1C[C@H](N)[C@@H](C[C@H]2O[C@H](CN)[C@@H](OC(=O)Nc3ccccc3)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc2ccccc2)[C@H]1O[C@H]1O[C@H](COC(=O)Nc2ccccc2)[C@@H](OC(=O)Nc2ccccc2)[C@H](N)[C@H]1OC(=O)Cc1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid?

The InChIKey is VQPYCHVXLHPEFX-BRLCEBCGSA-N. The full InChI is InChI=1S/C80H86N12O20.C2HF3O2/c81-42-41-59(105-75(96)86-50-29-13-3-14-30-50)72(94)92-58-45-57(83)56(44-60-68(110-78(99)89-53-35-19-6-20-36-53)71(112-80(101)91-55-39-23-8-24-40-55)69(61(46-82)103-60)111-79(100)90-54-37-21-7-22-38-54)65(108-76(97)87-51-31-15-4-16-32-51)66(58)107-73-70(106-63(93)43-48-25-9-1-10-26-48)64(84)67(109-77(98)88-52-33-17-5-18-34-52)62(104-73)47-102-74(95)85-49-27-11-2-12-28-49;3-2(4,5)1(6)7/h1-40,56-62,64-71,73H,41-47,81-84H2,(H,85,95)(H,86,96)(H,87,97)(H,88,98)(H,89,99)(H,90,100)(H,91,101)(H,92,94);(H,6,7)/t56-,57+,58-,59+,60-,61-,62-,64+,65+,66+,67-,68+,69-,70-,71-,73-;/m1./s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid?

[(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid has a molecular weight of 1649.65 g/mol, XLogP of 10.46, 27 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46887603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).