(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate

C78H115F5N9O13+ — CID 158765993

About (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate (PubChem CID 158765993) has the molecular formula C78H115F5N9O13+ and a molecular weight of 1481.82 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate
• PubChem CID: 158765993
• Molecular Formula: C78H115F5N9O13+
• Molecular Weight: 1481.82 g/mol
• Exact Mass: 1480.85
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC[N+]2(C)CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C78H114F5N9O13/c1-16-48(8)71(90(12)76(100)56(45(2)3)42-60(95)70(47(6)7)89(10)11)61(103-14)43-63(97)91-35-21-26-57(91)72(104-15)49(9)58(93)41-54(39-50-23-18-17-19-24-50)74(98)86-44-51-28-30-55(31-29-51)87-75(99)53(25-20-34-85-78(84)102)40-59(94)69(46(4)5)88-62(96)27-22-36-92(13)37-32-52(33-38-92)77(101)105-73-67(82)65(80)64(79)66(81)68(73)83/h17-19,23-24,28-31,45-49,52-54,56-57,61,69-72H,16,20-22,25-27,32-44H2,1-15H3,(H5-,84,85,86,87,88,96,98,99,102)/p+1/t48-,49-,52?,53+,54+,56-,57-,61+,69-,70-,71-,72+,92?/m0/s1
• InChIKey: ZERBDJZDHVJDJS-OUVYSMDASA-O
• XLogP: 9.90
• TPSA: 282.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.82
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate (CID 158765993) is (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC[N+]2(C)CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate?

The InChIKey is ZERBDJZDHVJDJS-OUVYSMDASA-O. The full InChI is InChI=1S/C78H114F5N9O13/c1-16-48(8)71(90(12)76(100)56(45(2)3)42-60(95)70(47(6)7)89(10)11)61(103-14)43-63(97)91-35-21-26-57(91)72(104-15)49(9)58(93)41-54(39-50-23-18-17-19-24-50)74(98)86-44-51-28-30-55(31-29-51)87-75(99)53(25-20-34-85-78(84)102)40-59(94)69(46(4)5)88-62(96)27-22-36-92(13)37-32-52(33-38-92)77(101)105-73-67(82)65(80)64(79)66(81)68(73)83/h17-19,23-24,28-31,45-49,52-54,56-57,61,69-72H,16,20-22,25-27,32-44H2,1-15H3,(H5-,84,85,86,87,88,96,98,99,102)/p+1/t48-,49-,52?,53+,54+,56-,57-,61+,69-,70-,71-,72+,92?/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate has a molecular weight of 1481.82 g/mol, XLogP of 9.90, 42 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 158765993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).