(2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate

C52H70N4O14S2 — CID 138742703

About (2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate (PubChem CID 138742703) has the molecular formula C52H70N4O14S2 and a molecular weight of 1039.28 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate
• PubChem CID: 138742703
• Molecular Formula: C52H70N4O14S2
• Molecular Weight: 1039.28 g/mol
• Exact Mass: 1038.43
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate
• SMILES: COc1cc2cc(c1-c1ccc(NC(=O)CCC(C)SSC(C)CCC(=O)ON3C(=O)CCC3=O)cc1)N(C)C(=O)C[C@H](OC(O)C(C)C)[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/C52H70N4O14S2/c1-29(2)49(62)68-41-27-45(60)55(8)37-25-34(24-30(3)12-11-13-40(66-10)52(64)28-39(67-50(63)54-52)33(6)48-51(41,7)69-48)26-38(65-9)47(37)35-16-18-36(19-17-35)53-42(57)20-14-31(4)71-72-32(5)15-23-46(61)70-56-43(58)21-22-44(56)59/h11-13,16-19,25-26,29,31-33,39-41,48-49,62,64H,14-15,20-24,27-28H2,1-10H3,(H,53,57)(H,54,63)/b13-11+,30-12+/t31?,32?,33-,39+,40-,41+,48+,49?,51+,52+/m1/s1
• InChIKey: SVTMXWQOZPPPCH-OLHOYNSGSA-N
• XLogP: 7.39
• TPSA: 232.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.28
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate (CID 138742703) is (2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate is COc1cc2cc(c1-c1ccc(NC(=O)CCC(C)SSC(C)CCC(=O)ON3C(=O)CCC3=O)cc1)N(C)C(=O)C[C@H](OC(O)C(C)C)[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 (2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate?

The InChIKey is SVTMXWQOZPPPCH-OLHOYNSGSA-N. The full InChI is InChI=1S/C52H70N4O14S2/c1-29(2)49(62)68-41-27-45(60)55(8)37-25-34(24-30(3)12-11-13-40(66-10)52(64)28-39(67-50(63)54-52)33(6)48-51(41,7)69-48)26-38(65-9)47(37)35-16-18-36(19-17-35)53-42(57)20-14-31(4)71-72-32(5)15-23-46(61)70-56-43(58)21-22-44(56)59/h11-13,16-19,25-26,29,31-33,39-41,48-49,62,64H,14-15,20-24,27-28H2,1-10H3,(H,53,57)(H,54,63)/b13-11+,30-12+/t31?,32?,33-,39+,40-,41+,48+,49?,51+,52+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate has a molecular weight of 1039.28 g/mol, XLogP of 7.39, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-6-(1-hydroxy-2-methylpropoxy)-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-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoate is sourced from PubChem (CID 138742703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).