[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate

C56H57N4O13P — CID 25260211

About [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 25260211) has the molecular formula C56H57N4O13P and a molecular weight of 1025.06 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 25260211
• Molecular Formula: C56H57N4O13P
• Molecular Weight: 1025.06 g/mol
• Exact Mass: 1024.37
• IUPAC Name: [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@@H](O[C@@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](C)C(=O)C(C#N)=P(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C56H57N4O13P/c1-33(51(65)48(30-57)74(39-20-10-7-11-21-39,40-22-12-8-13-23-40)41-24-14-9-15-25-41)58-54(66)49(60-56(67)69-31-46-44-28-18-16-26-42(44)43-27-17-19-29-45(43)46)34(2)70-55-50(59-35(3)61)53(72-38(6)64)52(71-37(5)63)47(73-55)32-68-36(4)62/h7-29,33-34,46-47,49-50,52-53,55H,31-32H2,1-6H3,(H,58,66)(H,59,61)(H,60,67)/t33-,34-,47+,49-,50+,52-,53+,55-/m0/s1
• InChIKey: OBVPSWFYUVREIX-XNZKKBEYSA-N
• XLogP: 4.72
• TPSA: 234.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.06
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate (CID 25260211) is [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](O[C@@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](C)C(=O)C(C#N)=P(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is OBVPSWFYUVREIX-XNZKKBEYSA-N. The full InChI is InChI=1S/C56H57N4O13P/c1-33(51(65)48(30-57)74(39-20-10-7-11-21-39,40-22-12-8-13-23-40)41-24-14-9-15-25-41)58-54(66)49(60-56(67)69-31-46-44-28-18-16-26-42(44)43-27-17-19-29-45(43)46)34(2)70-55-50(59-35(3)61)53(72-38(6)64)52(71-37(5)63)47(73-55)32-68-36(4)62/h7-29,33-34,46-47,49-50,52-53,55H,31-32H2,1-6H3,(H,58,66)(H,59,61)(H,60,67)/t33-,34-,47+,49-,50+,52-,53+,55-/m0/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1025.06 g/mol, XLogP of 4.72, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 25260211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).