(2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate

C55H80ClN5O16S — CID 123676736

About (2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate (PubChem CID 123676736) has the molecular formula C55H80ClN5O16S and a molecular weight of 1134.78 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
• PubChem CID: 123676736
• Molecular Formula: C55H80ClN5O16S
• Molecular Weight: 1134.78 g/mol
• Exact Mass: 1133.50
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)SCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)On1c(O)ccc1O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
• InChI: InChI=1S/C55H80ClN5O16S/c1-32-16-15-17-39(72-14)55(70)30-38(74-50(69)58-55)33(2)47-54(10,76-47)40(29-45(66)60(12)36-27-35(26-32)28-37(71-13)46(36)56)75-48(67)34(3)59(11)42(63)20-21-53(8,9)78-31-41(62)57-24-22-52(6,7)73-25-23-51(4,5)49(68)77-61-43(64)18-19-44(61)65/h15-19,27-28,33-34,38-40,47,64-65,70H,20-26,29-31H2,1-14H3,(H,57,62)(H,58,69)
• InChIKey: AJMPAGBFUCMTAV-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 266.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.78
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate (CID 123676736) is (2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)SCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)On1c(O)ccc1O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate?

The InChIKey is AJMPAGBFUCMTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80ClN5O16S/c1-32-16-15-17-39(72-14)55(70)30-38(74-50(69)58-55)33(2)47-54(10,76-47)40(29-45(66)60(12)36-27-35(26-32)28-37(71-13)46(36)56)75-48(67)34(3)59(11)42(63)20-21-53(8,9)78-31-41(62)57-24-22-52(6,7)73-25-23-51(4,5)49(68)77-61-43(64)18-19-44(61)65/h15-19,27-28,33-34,38-40,47,64-65,70H,20-26,29-31H2,1-14H3,(H,57,62)(H,58,69).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate?

(2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate has a molecular weight of 1134.78 g/mol, XLogP of 6.39, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 4-[4-[[2-[5-[[1-[(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]sulfanylacetyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate is sourced from PubChem (CID 123676736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).