(2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate

C79H115F4N9O14 — CID 159198765

About (2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate

(2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate (PubChem CID 159198765) has the molecular formula C79H115F4N9O14 and a molecular weight of 1490.83 g/mol. Its IUPAC name is (2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate
• PubChem CID: 159198765
• Molecular Formula: C79H115F4N9O14
• Molecular Weight: 1490.83 g/mol
• Exact Mass: 1489.85
• IUPAC Name: (2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-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)CCC(=O)N2CCC(C(=O)Oc3c(F)c(C)c(F)c(F)c3F)C(C)C2)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/C79H115F4N9O14/c1-17-47(8)72(90(14)77(101)57(44(2)3)40-61(95)71(46(6)7)89(12)13)62(104-15)41-65(98)92-35-22-26-58(92)73(105-16)49(10)59(93)39-54(37-51-23-19-18-20-24-51)75(99)86-42-52-27-29-55(30-28-52)87-76(100)53(25-21-34-85-79(84)103)38-60(94)70(45(4)5)88-63(96)31-32-64(97)91-36-33-56(48(9)43-91)78(102)106-74-67(81)50(11)66(80)68(82)69(74)83/h18-20,23-24,27-30,44-49,53-54,56-58,62,70-73H,17,21-22,25-26,31-43H2,1-16H3,(H,86,99)(H,87,100)(H,88,96)(H3,84,85,103)/t47-,48?,49-,53+,54+,56?,57-,58-,62+,70-,71-,72-,73+/m0/s1
• InChIKey: BFADWZKFBOSQLU-UTRQJZDBSA-N
• XLogP: 9.70
• TPSA: 302.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.83
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 (2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate?

The IUPAC name of (2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate (CID 159198765) is (2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate.

What is the SMILES notation for (2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate?

The canonical SMILES for (2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-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)CCC(=O)N2CCC(C(=O)Oc3c(F)c(C)c(F)c(F)c3F)C(C)C2)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 (2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate?

The InChIKey is BFADWZKFBOSQLU-UTRQJZDBSA-N. The full InChI is InChI=1S/C79H115F4N9O14/c1-17-47(8)72(90(14)77(101)57(44(2)3)40-61(95)71(46(6)7)89(12)13)62(104-15)41-65(98)92-35-22-26-58(92)73(105-16)49(10)59(93)39-54(37-51-23-19-18-20-24-51)75(99)86-42-52-27-29-55(30-28-52)87-76(100)53(25-21-34-85-79(84)103)38-60(94)70(45(4)5)88-63(96)31-32-64(97)91-36-33-56(48(9)43-91)78(102)106-74-67(81)50(11)66(80)68(82)69(74)83/h18-20,23-24,27-30,44-49,53-54,56-58,62,70-73H,17,21-22,25-26,31-43H2,1-16H3,(H,86,99)(H,87,100)(H,88,96)(H3,84,85,103)/t47-,48?,49-,53+,54+,56?,57-,58-,62+,70-,71-,72-,73+/m0/s1.

What are the key properties of (2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate?

(2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate has a molecular weight of 1490.83 g/mol, XLogP of 9.70, 41 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,6-tetrafluoro-5-methylphenyl) 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-oxobutanoyl]-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 159198765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).