(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C52H64N8O6S — CID 155331545

IUPAC(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C52H64N8O6S/c1-33-13-14-40(47-35(3)57-66-37(47)5)27-44(33)59(42-21-19-41(20-22-42)58-25-23-53-31-58)24-11-9-10-12-26-65-30-46(62)56-49(52(6,7)8)51(64)60-29-43(61)28-45(60)50(63)55-34(2)38-15-17-39(18-16-38)48-36(4)54-32-67-48/h13-23,25,27,31-32,34,43,45,49,61H,9-12,24,26,28-30H2,1-8H3,(H,55,63)(H,56,62)/t34-,43+,45-,49+/m0/s1
InChIKeyVQEUOASVOFZKFA-KQDFWKMASA-N
MW929.20 g/mol
LogP8.97
Rot. Bonds19

About (2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 155331545) has the molecular formula C52H64N8O6S and a molecular weight of 929.20 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID155331545
Molecular FormulaC52H64N8O6S
Molecular Weight929.20 g/mol
Exact Mass928.47
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C52H64N8O6S/c1-33-13-14-40(47-35(3)57-66-37(47)5)27-44(33)59(42-21-19-41(20-22-42)58-25-23-53-31-58)24-11-9-10-12-26-65-30-46(62)56-49(52(6,7)8)51(64)60-29-43(61)28-45(60)50(63)55-34(2)38-15-17-39(18-16-38)48-36(4)54-32-67-48/h13-23,25,27,31-32,34,43,45,49,61H,9-12,24,26,28-30H2,1-8H3,(H,55,63)(H,56,62)/t34-,43+,45-,49+/m0/s1
InChIKeyVQEUOASVOFZKFA-KQDFWKMASA-N
XLogP8.97
TPSA167.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.20
LogP ≤ 58.97
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 155331545) is (2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is VQEUOASVOFZKFA-KQDFWKMASA-N. The full InChI is InChI=1S/C52H64N8O6S/c1-33-13-14-40(47-35(3)57-66-37(47)5)27-44(33)59(42-21-19-41(20-22-42)58-25-23-53-31-58)24-11-9-10-12-26-65-30-46(62)56-49(52(6,7)8)51(64)60-29-43(61)28-45(60)50(63)55-34(2)38-15-17-39(18-16-38)48-36(4)54-32-67-48/h13-23,25,27,31-32,34,43,45,49,61H,9-12,24,26,28-30H2,1-8H3,(H,55,63)(H,56,62)/t34-,43+,45-,49+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 929.20 g/mol, XLogP of 8.97, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155331545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).