(2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H66N8O6S — CID 155319206

IUPAC(2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCCCCCOCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C53H66N8O6S/c1-34-14-15-41(48-36(3)58-67-38(48)5)28-45(34)60(43-22-20-42(21-23-43)59-26-24-54-32-59)25-12-10-9-11-13-27-66-31-47(63)57-50(53(6,7)8)52(65)61-30-44(62)29-46(61)51(64)56-35(2)39-16-18-40(19-17-39)49-37(4)55-33-68-49/h14-24,26,28,32-33,35,44,46,50,62H,9-13,25,27,29-31H2,1-8H3,(H,56,64)(H,57,63)/t35?,44-,46+,50?/m1/s1
InChIKeyKCXZUWPPGJYABY-BKFYDMHUSA-N
MW943.23 g/mol
LogP9.36
Rot. Bonds20

About (2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 155319206) has the molecular formula C53H66N8O6S and a molecular weight of 943.23 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID155319206
Molecular FormulaC53H66N8O6S
Molecular Weight943.23 g/mol
Exact Mass942.48
IUPAC Name(2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCCCCCOCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C53H66N8O6S/c1-34-14-15-41(48-36(3)58-67-38(48)5)28-45(34)60(43-22-20-42(21-23-43)59-26-24-54-32-59)25-12-10-9-11-13-27-66-31-47(63)57-50(53(6,7)8)52(65)61-30-44(62)29-46(61)51(64)56-35(2)39-16-18-40(19-17-39)49-37(4)55-33-68-49/h14-24,26,28,32-33,35,44,46,50,62H,9-13,25,27,29-31H2,1-8H3,(H,56,64)(H,57,63)/t35?,44-,46+,50?/m1/s1
InChIKeyKCXZUWPPGJYABY-BKFYDMHUSA-N
XLogP9.36
TPSA167.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.23
LogP ≤ 59.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 155319206) is (2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCCCOCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is KCXZUWPPGJYABY-BKFYDMHUSA-N. The full InChI is InChI=1S/C53H66N8O6S/c1-34-14-15-41(48-36(3)58-67-38(48)5)28-45(34)60(43-22-20-42(21-23-43)59-26-24-54-32-59)25-12-10-9-11-13-27-66-31-47(63)57-50(53(6,7)8)52(65)61-30-44(62)29-46(61)51(64)56-35(2)39-16-18-40(19-17-39)49-37(4)55-33-68-49/h14-24,26,28,32-33,35,44,46,50,62H,9-13,25,27,29-31H2,1-8H3,(H,56,64)(H,57,63)/t35?,44-,46+,50?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 943.23 g/mol, XLogP of 9.36, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[[2-[7-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)heptoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155319206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).