(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate

C68H104F8N12O13 — CID 146656758

About (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate (PubChem CID 146656758) has the molecular formula C68H104F8N12O13 and a molecular weight of 1449.63 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate
• PubChem CID: 146656758
• Molecular Formula: C68H104F8N12O13
• Molecular Weight: 1449.63 g/mol
• Exact Mass: 1448.77
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)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)NCC(O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2C(F)(F)F)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/C68H104F8N12O13/c1-15-38(8)58(86(12)65(96)56(36(4)5)84-64(95)57(37(6)7)85(10)11)45(99-13)32-49(91)88-29-17-20-44(88)59(100-14)39(9)61(92)80-34-48(90)79-33-40-22-24-42(25-23-40)81-62(93)43(19-16-27-78-67(77)98)82-63(94)55(35(2)3)83-47(89)21-18-28-87-30-26-41(31-46(87)68(74,75)76)66(97)101-60-53(72)51(70)50(69)52(71)54(60)73/h22-25,35-39,41,43-46,48,55-59,79,90H,15-21,26-34H2,1-14H3,(H,80,92)(H,81,93)(H,82,94)(H,83,89)(H,84,95)(H3,77,78,98)/t38-,39+,41?,43-,44-,45+,46?,48?,55-,56-,57-,58-,59+/m0/s1
• InChIKey: JQTUKNCTLFHZIW-FNPHAVJZSA-N
• XLogP: 5.59
• TPSA: 324.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1449.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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': 'het-C-het_not_in_ring', '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)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate (CID 146656758) is (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)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)NCC(O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2C(F)(F)F)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)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate?

The InChIKey is JQTUKNCTLFHZIW-FNPHAVJZSA-N. The full InChI is InChI=1S/C68H104F8N12O13/c1-15-38(8)58(86(12)65(96)56(36(4)5)84-64(95)57(37(6)7)85(10)11)45(99-13)32-49(91)88-29-17-20-44(88)59(100-14)39(9)61(92)80-34-48(90)79-33-40-22-24-42(25-23-40)81-62(93)43(19-16-27-78-67(77)98)82-63(94)55(35(2)3)83-47(89)21-18-28-87-30-26-41(31-46(87)68(74,75)76)66(97)101-60-53(72)51(70)50(69)52(71)54(60)73/h22-25,35-39,41,43-46,48,55-59,79,90H,15-21,26-34H2,1-14H3,(H,80,92)(H,81,93)(H,82,94)(H,83,89)(H,84,95)(H3,77,78,98)/t38-,39+,41?,43-,44-,45+,46?,48?,55-,56-,57-,58-,59+/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate has a molecular weight of 1449.63 g/mol, XLogP of 5.59, 38 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[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]-1-hydroxyethyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate is sourced from PubChem (CID 146656758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).