methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate

C87H107ClN12O17S — CID 163488741

About methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate

methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate (PubChem CID 163488741) has the molecular formula C87H107ClN12O17S and a molecular weight of 1660.40 g/mol. Its IUPAC name is methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate
• PubChem CID: 163488741
• Molecular Formula: C87H107ClN12O17S
• Molecular Weight: 1660.40 g/mol
• Exact Mass: 1658.73
• IUPAC Name: methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate
• SMILES: COC(=O)C(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCCNC(=O)C1CCC(CN2C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]3CC(=O)N(C)c4cc(cc(OC)c4Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]4(O)C[C@H](OC(=O)N4)[C@@H](C)[C@@H]4O[C@]34C)C2=O)CC1
• InChI: InChI=1S/C87H107ClN12O17S/c1-54-20-18-25-72(113-8)87(111)46-70(115-85(110)95-87)55(2)80-86(4,117-80)73(45-76(103)97(6)68-42-58(38-54)43-69(112-7)78(68)88)116-83(108)56(3)96(5)75(102)31-37-118-71-44-77(104)100(82(71)107)47-57-27-29-60(30-28-57)81(106)93-36-19-26-74(101)94-67(84(109)114-9)41-59-39-61(48-98(50-63-21-10-14-32-89-63)51-64-22-11-15-33-90-64)79(105)62(40-59)49-99(52-65-23-12-16-34-91-65)53-66-24-13-17-35-92-66/h10-18,20-25,32-35,39-40,42-43,55-57,60,67,70-73,80,105,111H,19,26-31,36-38,41,44-53H2,1-9H3,(H,93,106)(H,94,101)(H,95,110)/b25-18+,54-20+/t55-,56+,57?,60?,67?,70+,71?,72-,73+,80+,86-,87+/m1/s1
• InChIKey: SPDYYPQBZVVEPP-FZMLARHASA-N
• XLogP: 9.06
• TPSA: 356.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.40
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate?

The IUPAC name of methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate (CID 163488741) is methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate.

What is the SMILES notation for methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate?

The canonical SMILES for methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate is COC(=O)C(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCCNC(=O)C1CCC(CN2C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]3CC(=O)N(C)c4cc(cc(OC)c4Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]4(O)C[C@H](OC(=O)N4)[C@@H](C)[C@@H]4O[C@]34C)C2=O)CC1.

What is the InChIKey of methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate?

The InChIKey is SPDYYPQBZVVEPP-FZMLARHASA-N. The full InChI is InChI=1S/C87H107ClN12O17S/c1-54-20-18-25-72(113-8)87(111)46-70(115-85(110)95-87)55(2)80-86(4,117-80)73(45-76(103)97(6)68-42-58(38-54)43-69(112-7)78(68)88)116-83(108)56(3)96(5)75(102)31-37-118-71-44-77(104)100(82(71)107)47-57-27-29-60(30-28-57)81(106)93-36-19-26-74(101)94-67(84(109)114-9)41-59-39-61(48-98(50-63-21-10-14-32-89-63)51-64-22-11-15-33-90-64)79(105)62(40-59)49-99(52-65-23-12-16-34-91-65)53-66-24-13-17-35-92-66/h10-18,20-25,32-35,39-40,42-43,55-57,60,67,70-73,80,105,111H,19,26-31,36-38,41,44-53H2,1-9H3,(H,93,106)(H,94,101)(H,95,110)/b25-18+,54-20+/t55-,56+,57?,60?,67?,70+,71?,72-,73+,80+,86-,87+/m1/s1.

What are the key properties of methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate?

methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate has a molecular weight of 1660.40 g/mol, XLogP of 9.06, 32 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[4-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoate is sourced from PubChem (CID 163488741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).