(2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate

C80H116F5N9O16 — CID 159866158

About (2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate (PubChem CID 159866158) has the molecular formula C80H116F5N9O16 and a molecular weight of 1554.84 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 159866158
• Molecular Formula: C80H116F5N9O16
• Molecular Weight: 1554.84 g/mol
• Exact Mass: 1553.85
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-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)COCCOCC(=O)N2CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2C)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/C80H116F5N9O16/c1-16-48(8)73(92(13)78(103)57(45(2)3)40-61(97)72(47(6)7)91(11)12)62(106-14)41-64(99)94-32-21-25-58(94)74(107-15)50(10)59(95)39-55(37-51-22-18-17-19-23-51)76(101)88-42-52-26-28-56(29-27-52)89-77(102)53(24-20-31-87-80(86)105)38-60(96)71(46(4)5)90-63(98)43-108-34-35-109-44-65(100)93-33-30-54(36-49(93)9)79(104)110-75-69(84)67(82)66(81)68(83)70(75)85/h17-19,22-23,26-29,45-50,53-55,57-58,62,71-74H,16,20-21,24-25,30-44H2,1-15H3,(H,88,101)(H,89,102)(H,90,98)(H3,86,87,105)/t48-,49?,50-,53+,54?,55+,57-,58-,62+,71-,72-,73-,74+/m0/s1
• InChIKey: DTQSOBFICBFLPU-MAJAXINXSA-N
• XLogP: 8.92
• TPSA: 321.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.84
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate (CID 159866158) is (2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-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)COCCOCC(=O)N2CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2C)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-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is DTQSOBFICBFLPU-MAJAXINXSA-N. The full InChI is InChI=1S/C80H116F5N9O16/c1-16-48(8)73(92(13)78(103)57(45(2)3)40-61(97)72(47(6)7)91(11)12)62(106-14)41-64(99)94-32-21-25-58(94)74(107-15)50(10)59(95)39-55(37-51-22-18-17-19-23-51)76(101)88-42-52-26-28-56(29-27-52)89-77(102)53(24-20-31-87-80(86)105)38-60(96)71(46(4)5)90-63(98)43-108-34-35-109-44-65(100)93-33-30-54(36-49(93)9)79(104)110-75-69(84)67(82)66(81)68(83)70(75)85/h17-19,22-23,26-29,45-50,53-55,57-58,62,71-74H,16,20-21,24-25,30-44H2,1-15H3,(H,88,101)(H,89,102)(H,90,98)(H3,86,87,105)/t48-,49?,50-,53+,54?,55+,57-,58-,62+,71-,72-,73-,74+/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 1554.84 g/mol, XLogP of 8.92, 45 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 159866158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).