[(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate

C86H113ClN12O14S2 — CID 162509961

About [(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate

[(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 162509961) has the molecular formula C86H113ClN12O14S2 and a molecular weight of 1638.51 g/mol. Its IUPAC name is [(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 162509961
• Molecular Formula: C86H113ClN12O14S2
• Molecular Weight: 1638.51 g/mol
• Exact Mass: 1636.76
• IUPAC Name: [(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
• SMILES: CCCCCC(=O)Nc1cccc(CN(Cc2cc(CN(Cc3ccccn3)Cc3cccc(NC(=O)CCCCC)n3)cc(OCCCCNC(=O)CCSSCCC(=O)N(C)[C@H](C)C(=O)OC3CC(=O)N(C)c4cc(cc(OC)c4Cl)C/C(C)=C/C=C/[C@H](OC)[C@]4(O)CC(OC(=O)N4)[C@H](C)C4O[C@]34C)c2)Cc2ccccn2)n1
• InChI: InChI=1S/C86H113ClN12O14S2/c1-11-13-15-34-77(101)93-74-32-24-29-66(91-74)56-98(54-64-27-17-19-38-88-64)52-62-45-63(53-99(55-65-28-18-20-39-89-65)57-67-30-25-33-75(92-67)94-78(102)35-16-14-12-2)47-68(46-62)110-41-22-21-40-90-76(100)36-42-114-115-43-37-79(103)96(7)60(5)83(105)112-73-50-80(104)97(8)69-48-61(49-70(108-9)81(69)87)44-58(3)26-23-31-72(109-10)86(107)51-71(111-84(106)95-86)59(4)82-85(73,6)113-82/h17-20,23-33,38-39,45-49,59-60,71-73,82,107H,11-16,21-22,34-37,40-44,50-57H2,1-10H3,(H,90,100)(H,95,106)(H,91,93,101)(H,92,94,102)/b31-23+,58-26+/t59-,60+,71?,72-,73?,82?,85+,86+/m0/s1
• InChIKey: SIMDDQYJZYRCNN-PQWTUJESSA-N
• XLogP: 13.67
• TPSA: 311.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1638.51
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate (CID 162509961) is [(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate is CCCCCC(=O)Nc1cccc(CN(Cc2cc(CN(Cc3ccccn3)Cc3cccc(NC(=O)CCCCC)n3)cc(OCCCCNC(=O)CCSSCCC(=O)N(C)[C@H](C)C(=O)OC3CC(=O)N(C)c4cc(cc(OC)c4Cl)C/C(C)=C/C=C/[C@H](OC)[C@]4(O)CC(OC(=O)N4)[C@H](C)C4O[C@]34C)c2)Cc2ccccn2)n1.

What is the InChIKey of [(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is SIMDDQYJZYRCNN-PQWTUJESSA-N. The full InChI is InChI=1S/C86H113ClN12O14S2/c1-11-13-15-34-77(101)93-74-32-24-29-66(91-74)56-98(54-64-27-17-19-38-88-64)52-62-45-63(53-99(55-65-28-18-20-39-89-65)57-67-30-25-33-75(92-67)94-78(102)35-16-14-12-2)47-68(46-62)110-41-22-21-40-90-76(100)36-42-114-115-43-37-79(103)96(7)60(5)83(105)112-73-50-80(104)97(8)69-48-61(49-70(108-9)81(69)87)44-58(3)26-23-31-72(109-10)86(107)51-71(111-84(106)95-86)59(4)82-85(73,6)113-82/h17-20,23-33,38-39,45-49,59-60,71-73,82,107H,11-16,21-22,34-37,40-44,50-57H2,1-10H3,(H,90,100)(H,95,106)(H,91,93,101)(H,92,94,102)/b31-23+,58-26+/t59-,60+,71?,72-,73?,82?,85+,86+/m0/s1.

What are the key properties of [(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

[(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1638.51 g/mol, XLogP of 13.67, 40 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R,16E,18E,20S,21R)-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] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 162509961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).