(2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C53H70N8O8S — CID 139373687

IUPAC(2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)CC(=O)NCCCCCCCCCC(=O)N[C@@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C53H70N8O8S/c1-34-48(70-33-57-34)36-19-17-35(18-20-36)27-56-50(65)43-26-38(62)29-61(43)52(67)49(53(2,3)4)58-46(63)16-14-12-10-9-11-13-15-22-55-47(64)32-59(5)30-42-44(68-7)24-37(25-45(42)69-8)41-31-60(6)51(66)40-28-54-23-21-39(40)41/h17-21,23-25,28,31,33,38,43,49,62H,9-16,22,26-27,29-30,32H2,1-8H3,(H,55,64)(H,56,65)(H,58,63)/t38-,43+,49-/m0/s1
InChIKeyHQGKTDYXHDYOEZ-ZXGGNPPZSA-N
MW979.26 g/mol
LogP6.53
Rot. Bonds23

About (2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139373687) has the molecular formula C53H70N8O8S and a molecular weight of 979.26 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID139373687
Molecular FormulaC53H70N8O8S
Molecular Weight979.26 g/mol
Exact Mass978.50
IUPAC Name(2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)CC(=O)NCCCCCCCCCC(=O)N[C@@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C53H70N8O8S/c1-34-48(70-33-57-34)36-19-17-35(18-20-36)27-56-50(65)43-26-38(62)29-61(43)52(67)49(53(2,3)4)58-46(63)16-14-12-10-9-11-13-15-22-55-47(64)32-59(5)30-42-44(68-7)24-37(25-45(42)69-8)41-31-60(6)51(66)40-28-54-23-21-39(40)41/h17-21,23-25,28,31,33,38,43,49,62H,9-16,22,26-27,29-30,32H2,1-8H3,(H,55,64)(H,56,65)(H,58,63)/t38-,43+,49-/m0/s1
InChIKeyHQGKTDYXHDYOEZ-ZXGGNPPZSA-N
XLogP6.53
TPSA197.32 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.26
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139373687) is (2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)CC(=O)NCCCCCCCCCC(=O)N[C@@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.
What is the InChIKey of (2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HQGKTDYXHDYOEZ-ZXGGNPPZSA-N. The full InChI is InChI=1S/C53H70N8O8S/c1-34-48(70-33-57-34)36-19-17-35(18-20-36)27-56-50(65)43-26-38(62)29-61(43)52(67)49(53(2,3)4)58-46(63)16-14-12-10-9-11-13-15-22-55-47(64)32-59(5)30-42-44(68-7)24-37(25-45(42)69-8)41-31-60(6)51(66)40-28-54-23-21-39(40)41/h17-21,23-25,28,31,33,38,43,49,62H,9-16,22,26-27,29-30,32H2,1-8H3,(H,55,64)(H,56,65)(H,58,63)/t38-,43+,49-/m0/s1.
What are the key properties of (2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 979.26 g/mol, XLogP of 6.53, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2R)-2-[10-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139373687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).