(2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

C54H72ClN5O16S — CID 165366359

About (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 165366359) has the molecular formula C54H72ClN5O16S and a molecular weight of 1114.71 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
• PubChem CID: 165366359
• Molecular Formula: C54H72ClN5O16S
• Molecular Weight: 1114.71 g/mol
• Exact Mass: 1113.44
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CC3CCC(C(=O)ON4C(=O)CCC4=O)CC3)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2
• InChI: InChI=1S/C54H72ClN5O16S/c1-29-12-11-13-39(72-10)54(70)27-37(73-51(69)56-54)30(2)47-53(6,75-47)40(26-44(64)58(8)35-23-33(22-29)24-36(71-9)46(35)55)74-49(67)31(3)57(7)41(61)20-21-52(4,5)77-38-25-45(65)59(48(38)66)28-32-14-16-34(17-15-32)50(68)76-60-42(62)18-19-43(60)63/h11-13,23-24,30-32,34,37-40,47,70H,14-22,25-28H2,1-10H3,(H,56,69)/t30-,31+,32?,34?,37+,38?,39-,40?,47+,53+,54+/m1/s1
• InChIKey: VYNFFBGYRBMGDS-DWVTWXSNSA-N
• XLogP: 5.35
• TPSA: 257.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.71
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (CID 165366359) is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CC3CCC(C(=O)ON4C(=O)CCC4=O)CC3)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The InChIKey is VYNFFBGYRBMGDS-DWVTWXSNSA-N. The full InChI is InChI=1S/C54H72ClN5O16S/c1-29-12-11-13-39(72-10)54(70)27-37(73-51(69)56-54)30(2)47-53(6,75-47)40(26-44(64)58(8)35-23-33(22-29)24-36(71-9)46(35)55)74-49(67)31(3)57(7)41(61)20-21-52(4,5)77-38-25-45(65)59(48(38)66)28-32-14-16-34(17-15-32)50(68)76-60-42(62)18-19-43(60)63/h11-13,23-24,30-32,34,37-40,47,70H,14-22,25-28H2,1-10H3,(H,56,69)/t30-,31+,32?,34?,37+,38?,39-,40?,47+,53+,54+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 1114.71 g/mol, XLogP of 5.35, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 165366359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).