(3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid

C56H78ClN9O16 — CID 146535779

About (3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid

(3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid (PubChem CID 146535779) has the molecular formula C56H78ClN9O16 and a molecular weight of 1168.74 g/mol. Its IUPAC name is (3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 146535779
• Molecular Formula: C56H78ClN9O16
• Molecular Weight: 1168.74 g/mol
• Exact Mass: 1167.53
• IUPAC Name: (3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid
• SMILES: CNN(C)Cc1cc2cccnc2n1CCC(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@]21C
• InChI: InChI=1S/C56H78ClN9O16/c1-33-13-11-15-43(77-10)56(75)31-42(80-54(74)62-56)34(2)50-55(4,82-50)44(30-47(69)65(8)40-26-36(25-33)27-41(76-9)49(40)57)81-53(73)35(3)64(7)46(68)17-21-78-23-24-79-22-19-60-52(72)39(29-48(70)71)61-45(67)16-20-66-38(32-63(6)58-5)28-37-14-12-18-59-51(37)66/h11-15,18,26-28,34-35,39,42-44,50,58,75H,16-17,19-25,29-32H2,1-10H3,(H,60,72)(H,61,67)(H,62,74)(H,70,71)/b15-11+,33-13+/t34-,35+,39+,42+,43-,44+,50?,55+,56+/m1/s1
• InChIKey: ORUPGKDXUXXJEK-SVYGYLNXSA-N
• XLogP: 3.02
• TPSA: 303.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.74
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid (CID 146535779) is (3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid is CNN(C)Cc1cc2cccnc2n1CCC(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@]21C.

What is the InChIKey of (3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid?

The InChIKey is ORUPGKDXUXXJEK-SVYGYLNXSA-N. The full InChI is InChI=1S/C56H78ClN9O16/c1-33-13-11-15-43(77-10)56(75)31-42(80-54(74)62-56)34(2)50-55(4,82-50)44(30-47(69)65(8)40-26-36(25-33)27-41(76-9)49(40)57)81-53(73)35(3)64(7)46(68)17-21-78-23-24-79-22-19-60-52(72)39(29-48(70)71)61-45(67)16-20-66-38(32-63(6)58-5)28-37-14-12-18-59-51(37)66/h11-15,18,26-28,34-35,39,42-44,50,58,75H,16-17,19-25,29-32H2,1-10H3,(H,60,72)(H,61,67)(H,62,74)(H,70,71)/b15-11+,33-13+/t34-,35+,39+,42+,43-,44+,50?,55+,56+/m1/s1.

What are the key properties of (3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid?

(3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid has a molecular weight of 1168.74 g/mol, XLogP of 3.02, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,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-oxopropoxy]ethoxy]ethylamino]-3-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 146535779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).