(2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate

C39H53F5N4O17 — CID 45112701

About (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate

(2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate (PubChem CID 45112701) has the molecular formula C39H53F5N4O17 and a molecular weight of 944.85 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate
• PubChem CID: 45112701
• Molecular Formula: C39H53F5N4O17
• Molecular Weight: 944.85 g/mol
• Exact Mass: 944.33
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate
• SMILES: CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CC(=O)NO[C@H](C)C(=O)N[C@@H](CC(=O)NO[C@H](C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H53F5N4O17/c1-14(64-47-19(50)13-17(46-36(53)63-37(3,4)5)26-29(55-11)31-35(58-26)62-39(8,9)60-31)32(51)45-16(25-28(54-10)30-34(57-25)61-38(6,7)59-30)12-18(49)48-65-15(2)33(52)56-27-23(43)21(41)20(40)22(42)24(27)44/h14-17,25-26,28-31,34-35H,12-13H2,1-11H3,(H,45,51)(H,46,53)(H,47,50)(H,48,49)/t14-,15-,16+,17+,25-,26-,28+,29+,30-,31-,34-,35-/m1/s1
• InChIKey: MUQPVUNHMJDCKB-ZOKCTWNUSA-N
• XLogP: 2.10
• TPSA: 244.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.85
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate (CID 45112701) is (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CC(=O)NO[C@H](C)C(=O)N[C@@H](CC(=O)NO[C@H](C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)NC(=O)OC(C)(C)C.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate?

The InChIKey is MUQPVUNHMJDCKB-ZOKCTWNUSA-N. The full InChI is InChI=1S/C39H53F5N4O17/c1-14(64-47-19(50)13-17(46-36(53)63-37(3,4)5)26-29(55-11)31-35(58-26)62-39(8,9)60-31)32(51)45-16(25-28(54-10)30-34(57-25)61-38(6,7)59-30)12-18(49)48-65-15(2)33(52)56-27-23(43)21(41)20(40)22(42)24(27)44/h14-17,25-26,28-31,34-35H,12-13H2,1-11H3,(H,45,51)(H,46,53)(H,47,50)(H,48,49)/t14-,15-,16+,17+,25-,26-,28+,29+,30-,31-,34-,35-/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate?

(2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate has a molecular weight of 944.85 g/mol, XLogP of 2.10, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate is sourced from PubChem (CID 45112701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).