3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid

C63H87ClN8O16 — CID 139315411

About 3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 139315411) has the molecular formula C63H87ClN8O16 and a molecular weight of 1247.88 g/mol. Its IUPAC name is 3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
• PubChem CID: 139315411
• Molecular Formula: C63H87ClN8O16
• Molecular Weight: 1247.88 g/mol
• Exact Mass: 1246.59
• IUPAC Name: 3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(=O)N(CCOCCOCCC(=O)O)C1CCN(C(=O)CCn3c4c(c5ccccc53)CN(C)N(C)C4)CC1)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2
• InChI: InChI=1S/C63H87ClN8O16/c1-39-14-13-17-51(83-10)63(81)36-50(86-61(80)65-63)40(2)59-62(4,88-59)52(35-56(76)69(8)47-33-42(32-39)34-49(82-9)58(47)64)87-60(79)41(3)68(7)53(73)18-19-55(75)71(27-29-85-31-30-84-28-23-57(77)78)43-20-24-70(25-21-43)54(74)22-26-72-46-16-12-11-15-44(46)45-37-66(5)67(6)38-48(45)72/h11-17,33-34,40-41,43,50-52,59,81H,18-32,35-38H2,1-10H3,(H,65,80)(H,77,78)/b17-13-,39-14-/t40-,41+,50+,51-,52+,59?,62+,63+/m1/s1
• InChIKey: DBFUUQWVXNTSIW-RRTIDPNQSA-N
• XLogP: 5.46
• TPSA: 264.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.88
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', '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,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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid (CID 139315411) is 3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(=O)N(CCOCCOCCC(=O)O)C1CCN(C(=O)CCn3c4c(c5ccccc53)CN(C)N(C)C4)CC1)[C@]1(C)OC1[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 3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

The InChIKey is DBFUUQWVXNTSIW-RRTIDPNQSA-N. The full InChI is InChI=1S/C63H87ClN8O16/c1-39-14-13-17-51(83-10)63(81)36-50(86-61(80)65-63)40(2)59-62(4,88-59)52(35-56(76)69(8)47-33-42(32-39)34-49(82-9)58(47)64)87-60(79)41(3)68(7)53(73)18-19-55(75)71(27-29-85-31-30-84-28-23-57(77)78)43-20-24-70(25-21-43)54(74)22-26-72-46-16-12-11-15-44(46)45-37-66(5)67(6)38-48(45)72/h11-17,33-34,40-41,43,50-52,59,81H,18-32,35-38H2,1-10H3,(H,65,80)(H,77,78)/b17-13-,39-14-/t40-,41+,50+,51-,52+,59?,62+,63+/m1/s1.

What are the key properties of 3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[[4-[[(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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 1247.88 g/mol, XLogP of 5.46, 21 rotatable bonds, 3 hydrogen bond donors, and 18 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,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]-4-oxobutanoyl]-[1-[3-(2,3-dimethyl-1,4-dihydropyridazino[4,5-b]indol-5-yl)propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 139315411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).