4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid

C44H57N3O10S2 — CID 138743224

About 4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid

4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid (PubChem CID 138743224) has the molecular formula C44H57N3O10S2 and a molecular weight of 852.08 g/mol. Its IUPAC name is 4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid
• PubChem CID: 138743224
• Molecular Formula: C44H57N3O10S2
• Molecular Weight: 852.08 g/mol
• Exact Mass: 851.35
• IUPAC Name: 4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid
• SMILES: COc1cc2cc(c1-c1ccc(NC(=O)CCC(C)SSC(C)CCC(=O)O)cc1)N(C)C(=O)/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/C44H57N3O10S2/c1-26-10-9-11-36(55-8)44(53)25-35(56-42(52)46-44)29(4)41-43(5,57-41)21-20-38(49)47(6)33-23-30(22-26)24-34(54-7)40(33)31-14-16-32(17-15-31)45-37(48)18-12-27(2)58-59-28(3)13-19-39(50)51/h9-11,14-17,20-21,23-24,27-29,35-36,41,53H,12-13,18-19,22,25H2,1-8H3,(H,45,48)(H,46,52)(H,50,51)/b11-9+,21-20+,26-10+/t27?,28?,29-,35+,36-,41+,43+,44+/m1/s1
• InChIKey: VJKKTTRZSNWIEU-SXTCPDQWSA-N
• XLogP: 7.68
• TPSA: 176.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.08
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid?

The IUPAC name of 4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid (CID 138743224) is 4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid.

What is the SMILES notation for 4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid?

The canonical SMILES for 4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid is COc1cc2cc(c1-c1ccc(NC(=O)CCC(C)SSC(C)CCC(=O)O)cc1)N(C)C(=O)/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 4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid?

The InChIKey is VJKKTTRZSNWIEU-SXTCPDQWSA-N. The full InChI is InChI=1S/C44H57N3O10S2/c1-26-10-9-11-36(55-8)44(53)25-35(56-42(52)46-44)29(4)41-43(5,57-41)21-20-38(49)47(6)33-23-30(22-26)24-34(54-7)40(33)31-14-16-32(17-15-31)45-37(48)18-12-27(2)58-59-28(3)13-19-39(50)51/h9-11,14-17,20-21,23-24,27-29,35-36,41,53H,12-13,18-19,22,25H2,1-8H3,(H,45,48)(H,46,52)(H,50,51)/b11-9+,21-20+,26-10+/t27?,28?,29-,35+,36-,41+,43+,44+/m1/s1.

What are the key properties of 4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid?

4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid has a molecular weight of 852.08 g/mol, XLogP of 7.68, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-[(1S,2R,3S,5S,6E,16E,18E,20R,21S)-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-6,10,12,14(26),16,18-hexaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid is sourced from PubChem (CID 138743224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).