[(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate

C50H65ClN6O14 — CID 90152371

About [(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate

[(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate (PubChem CID 90152371) has the molecular formula C50H65ClN6O14 and a molecular weight of 1009.55 g/mol. Its IUPAC name is [(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate
• PubChem CID: 90152371
• Molecular Formula: C50H65ClN6O14
• Molecular Weight: 1009.55 g/mol
• Exact Mass: 1008.42
• IUPAC Name: [(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCOCCOCCNC(=O)c1ccc(N3N=C(C)CC3=O)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/C50H65ClN6O14/c1-29-11-10-12-39(66-9)50(64)28-38(69-48(63)53-50)31(3)45-49(5,71-45)40(27-42(59)56(7)36-25-33(23-29)26-37(65-8)44(36)51)70-47(62)32(4)55(6)41(58)17-19-67-21-22-68-20-18-52-46(61)34-13-15-35(16-14-34)57-43(60)24-30(2)54-57/h10-16,25-26,31-32,38-40,45,64H,17-24,27-28H2,1-9H3,(H,52,61)(H,53,63)/b12-10+,29-11+/t31-,32+,38+,39-,40+,45?,49+,50+/m1/s1
• InChIKey: TWZOBMPONDWEMO-XZKNRFMYSA-N
• XLogP: 4.48
• TPSA: 236.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.55
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 [(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate?

The IUPAC name of [(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate (CID 90152371) is [(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate.

What is the SMILES notation for [(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate?

The canonical SMILES for [(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCOCCOCCNC(=O)c1ccc(N3N=C(C)CC3=O)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 [(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate?

The InChIKey is TWZOBMPONDWEMO-XZKNRFMYSA-N. The full InChI is InChI=1S/C50H65ClN6O14/c1-29-11-10-12-39(66-9)50(64)28-38(69-48(63)53-50)31(3)45-49(5,71-45)40(27-42(59)56(7)36-25-33(23-29)26-37(65-8)44(36)51)70-47(62)32(4)55(6)41(58)17-19-67-21-22-68-20-18-52-46(61)34-13-15-35(16-14-34)57-43(60)24-30(2)54-57/h10-16,25-26,31-32,38-40,45,64H,17-24,27-28H2,1-9H3,(H,52,61)(H,53,63)/b12-10+,29-11+/t31-,32+,38+,39-,40+,45?,49+,50+/m1/s1.

What are the key properties of [(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate?

[(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate has a molecular weight of 1009.55 g/mol, XLogP of 4.48, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] (2S)-2-[methyl-[3-[2-[2-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate is sourced from PubChem (CID 90152371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).