(2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate

C49H58ClF5N4O13S — CID 138456151

About (2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 138456151) has the molecular formula C49H58ClF5N4O13S and a molecular weight of 1073.53 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate
• PubChem CID: 138456151
• Molecular Formula: C49H58ClF5N4O13S
• Molecular Weight: 1073.53 g/mol
• Exact Mass: 1072.33
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCSCC(=O)N1CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C49H58ClF5N4O13S/c1-24-10-9-11-32(68-8)49(66)22-31(69-47(65)56-49)25(2)44-48(4,72-44)33(21-35(61)58(6)29-19-27(18-24)20-30(67-7)37(29)50)70-45(63)26(3)57(5)34(60)14-17-73-23-36(62)59-15-12-28(13-16-59)46(64)71-43-41(54)39(52)38(51)40(53)42(43)55/h9-11,19-20,25-26,28,31-33,44,66H,12-18,21-23H2,1-8H3,(H,56,65)/b11-9+,24-10+/t25-,26-,31+,32-,33+,44+,48+,49+/m1/s1
• InChIKey: SOBBQWWKUHOMHP-JYPXTDLHSA-N
• XLogP: 6.18
• TPSA: 203.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.53
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate (CID 138456151) is (2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCSCC(=O)N1CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate?

The InChIKey is SOBBQWWKUHOMHP-JYPXTDLHSA-N. The full InChI is InChI=1S/C49H58ClF5N4O13S/c1-24-10-9-11-32(68-8)49(66)22-31(69-47(65)56-49)25(2)44-48(4,72-44)33(21-35(61)58(6)29-19-27(18-24)20-30(67-7)37(29)50)70-45(63)26(3)57(5)34(60)14-17-73-23-36(62)59-15-12-28(13-16-59)46(64)71-43-41(54)39(52)38(51)40(53)42(43)55/h9-11,19-20,25-26,28,31-33,44,66H,12-18,21-23H2,1-8H3,(H,56,65)/b11-9+,24-10+/t25-,26-,31+,32-,33+,44+,48+,49+/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 1073.53 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 1-[2-[3-[[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 138456151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).