(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate

C75H109F5N12O14 — CID 146657133

About (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate (PubChem CID 146657133) has the molecular formula C75H109F5N12O14 and a molecular weight of 1497.76 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate
• PubChem CID: 146657133
• Molecular Formula: C75H109F5N12O14
• Molecular Weight: 1497.76 g/mol
• Exact Mass: 1496.81
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-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)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N2CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C75H109F5N12O14/c1-15-44(8)65(90(12)73(101)63(42(4)5)88-72(100)64(43(6)7)89(10)11)53(104-13)39-56(95)92-35-21-25-52(92)66(105-14)45(9)68(96)86-51(38-46-22-17-16-18-23-46)69(97)83-40-47-26-28-49(29-27-47)84-70(98)50(24-19-20-34-82-75(81)103)85-71(99)62(41(2)3)87-54(93)30-31-55(94)91-36-32-48(33-37-91)74(102)106-67-60(79)58(77)57(76)59(78)61(67)80/h16-18,22-23,26-29,41-45,48,50-53,62-66H,15,19-21,24-25,30-40H2,1-14H3,(H,83,97)(H,84,98)(H,85,99)(H,86,96)(H,87,93)(H,88,100)(H3,81,82,103)/t44-,45+,50-,51-,52-,53+,62-,63-,64-,65-,66+/m0/s1
• InChIKey: SGUZMMUVBDQONV-WNZVRGEXSA-N
• XLogP: 6.40
• TPSA: 338.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1497.76
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	8
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 (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate (CID 146657133) is (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-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)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N2CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=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-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate?

The InChIKey is SGUZMMUVBDQONV-WNZVRGEXSA-N. The full InChI is InChI=1S/C75H109F5N12O14/c1-15-44(8)65(90(12)73(101)63(42(4)5)88-72(100)64(43(6)7)89(10)11)53(104-13)39-56(95)92-35-21-25-52(92)66(105-14)45(9)68(96)86-51(38-46-22-17-16-18-23-46)69(97)83-40-47-26-28-49(29-27-47)84-70(98)50(24-19-20-34-82-75(81)103)85-71(99)62(41(2)3)87-54(93)30-31-55(94)91-36-32-48(33-37-91)74(102)106-67-60(79)58(77)57(76)59(78)61(67)80/h16-18,22-23,26-29,41-45,48,50-53,62-66H,15,19-21,24-25,30-40H2,1-14H3,(H,83,97)(H,84,98)(H,85,99)(H,86,96)(H,87,93)(H,88,100)(H3,81,82,103)/t44-,45+,50-,51-,52-,53+,62-,63-,64-,65-,66+/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate has a molecular weight of 1497.76 g/mol, XLogP of 6.40, 39 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 146657133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).