3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C100H146ClN11O30 — CID 165029677

About 3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 165029677) has the molecular formula C100H146ClN11O30 and a molecular weight of 2017.77 g/mol. Its IUPAC name is 3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 165029677
• Molecular Formula: C100H146ClN11O30
• Molecular Weight: 2017.77 g/mol
• Exact Mass: 2015.99
• IUPAC Name: 3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCN(C)Cc1cc2cccnc2n1CCC(=O)N1CCC(NCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc2ccc(C)cc2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)C)CC1.CCOC(=O)N1CCC(N(CCOCCOCCC(=O)O)C(=O)CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)C3O[C@]32C)CC1
• InChI: InChI=1S/C52H75ClN4O17.C48H71N7O13/c1-10-71-50(65)56-19-16-36(17-20-56)57(21-23-70-25-24-69-22-18-45(61)62)43(59)15-14-42(58)54(6)34(4)49(64)73-41-29-44(60)55(7)37-27-35(28-38(67-8)47(37)53)26-32(2)12-11-13-40(68-9)52(66)30-39(72-46(63)31-52)33(3)48-51(41,5)74-48;1-7-53(6)28-34-27-32-9-8-16-50-45(32)55(34)20-14-39(58)54-18-12-33(13-19-54)49-17-22-66-24-23-65-21-15-38(57)52-40(29(2)3)36(56)26-31(5)46(62)51-35-11-10-30(4)25-37(35)67-48-43(61)41(59)42(60)44(68-48)47(63)64/h11-13,27-28,33-34,36,39-41,48,66H,10,14-26,29-31H2,1-9H3,(H,61,62);8-11,16,25,27,29,31,33,40-44,48-49,59-61H,7,12-15,17-24,26,28H2,1-6H3,(H,51,62)(H,52,57)(H,63,64)/b13-11+,32-12+;/t33-,34+,39+,40-,41+,48?,51+,52-;31-,40+,41+,42+,43-,44+,48-/m11/s1
• InChIKey: MLIMAXBYDNCURQ-NPZWZKKOSA-N
• XLogP: 6.34
• TPSA: 513.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 45
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2017.77
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 165029677) is 3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCN(C)Cc1cc2cccnc2n1CCC(=O)N1CCC(NCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc2ccc(C)cc2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)C)CC1.CCOC(=O)N1CCC(N(CCOCCOCCC(=O)O)C(=O)CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)C3O[C@]32C)CC1.

What is the InChIKey of 3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is MLIMAXBYDNCURQ-NPZWZKKOSA-N. The full InChI is InChI=1S/C52H75ClN4O17.C48H71N7O13/c1-10-71-50(65)56-19-16-36(17-20-56)57(21-23-70-25-24-69-22-18-45(61)62)43(59)15-14-42(58)54(6)34(4)49(64)73-41-29-44(60)55(7)37-27-35(28-38(67-8)47(37)53)26-32(2)12-11-13-40(68-9)52(66)30-39(72-46(63)31-52)33(3)48-51(41,5)74-48;1-7-53(6)28-34-27-32-9-8-16-50-45(32)55(34)20-14-39(58)54-18-12-33(13-19-54)49-17-22-66-24-23-65-21-15-38(57)52-40(29(2)3)36(56)26-31(5)46(62)51-35-11-10-30(4)25-37(35)67-48-43(61)41(59)42(60)44(68-48)47(63)64/h11-13,27-28,33-34,36,39-41,48,66H,10,14-26,29-31H2,1-9H3,(H,61,62);8-11,16,25,27,29,31,33,40-44,48-49,59-61H,7,12-15,17-24,26,28H2,1-6H3,(H,51,62)(H,52,57)(H,63,64)/b13-11+,32-12+;/t33-,34+,39+,40-,41+,48?,51+,52-;31-,40+,41+,42+,43-,44+,48-/m11/s1.

What are the key properties of 3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 2017.77 g/mol, XLogP of 6.34, 45 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]-(1-ethoxycarbonylpiperidin-4-yl)amino]ethoxy]ethoxy]propanoic acid;(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[3-[2-[2-[[1-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 165029677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).