(8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C50H58ClN3O8 — CID 158415551

About (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 158415551) has the molecular formula C50H58ClN3O8 and a molecular weight of 864.48 g/mol. Its IUPAC name is (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 158415551
• Molecular Formula: C50H58ClN3O8
• Molecular Weight: 864.48 g/mol
• Exact Mass: 863.39
• IUPAC Name: (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CCCCC[C@H](CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2OCCC
• InChI: InChI=1S/C50H58ClN3O8/c1-7-9-10-11-38(29-44(57)36-15-13-34(14-16-36)35-17-20-39(51)21-18-35)50(61)54(6)47-37-19-23-46(62-24-8-2)41(28-37)40-26-33(12-22-43(40)56)27-42(49(60)52-31(4)32(5)55)53-48(59)30(3)25-45(47)58/h12-23,26,28,30-31,38,42,47,56H,7-11,24-25,27,29H2,1-6H3,(H,52,60)(H,53,59)/t30-,31+,38-,42+,47+/m1/s1
• InChIKey: XLJRLTFEWBESSN-ZFNSIKGDSA-N
• XLogP: 8.87
• TPSA: 159.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.48
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 158415551) is (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCC[C@H](CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2OCCC.

What is the InChIKey of (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is XLJRLTFEWBESSN-ZFNSIKGDSA-N. The full InChI is InChI=1S/C50H58ClN3O8/c1-7-9-10-11-38(29-44(57)36-15-13-34(14-16-36)35-17-20-39(51)21-18-35)50(61)54(6)47-37-19-23-46(62-24-8-2)41(28-37)40-26-33(12-22-43(40)56)27-42(49(60)52-31(4)32(5)55)53-48(59)30(3)25-45(47)58/h12-23,26,28,30-31,38,42,47,56H,7-11,24-25,27,29H2,1-6H3,(H,52,60)(H,53,59)/t30-,31+,38-,42+,47+/m1/s1.

What are the key properties of (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 864.48 g/mol, XLogP of 8.87, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 158415551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).