(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C49H65N7O7S — CID 166626688

IUPAC(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)C(C)(C)C
InChIInChI=1S/C49H65N7O7S/c1-32-44(64-31-52-32)35-20-21-36(29-51-47(61)41-28-38(58)30-56(41)48(62)45(49(3,4)5)53-33(2)57)42(27-35)63-26-16-12-10-8-6-7-9-11-13-19-43(59)54-37-24-22-34(23-25-37)46(60)55-40-18-15-14-17-39(40)50/h14-15,17-18,20-25,27,31,38,41,45,58H,6-13,16,19,26,28-30,50H2,1-5H3,(H,51,61)(H,53,57)(H,54,59)(H,55,60)/t38-,41+,45+/m1/s1
InChIKeyXPJGKIYHVFVWKJ-RPDGFKPBSA-N
MW896.17 g/mol
LogP8.00
Rot. Bonds22

About (2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166626688) has the molecular formula C49H65N7O7S and a molecular weight of 896.17 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID166626688
Molecular FormulaC49H65N7O7S
Molecular Weight896.17 g/mol
Exact Mass895.47
IUPAC Name(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)C(C)(C)C
InChIInChI=1S/C49H65N7O7S/c1-32-44(64-31-52-32)35-20-21-36(29-51-47(61)41-28-38(58)30-56(41)48(62)45(49(3,4)5)53-33(2)57)42(27-35)63-26-16-12-10-8-6-7-9-11-13-19-43(59)54-37-24-22-34(23-25-37)46(60)55-40-18-15-14-17-39(40)50/h14-15,17-18,20-25,27,31,38,41,45,58H,6-13,16,19,26,28-30,50H2,1-5H3,(H,51,61)(H,53,57)(H,54,59)(H,55,60)/t38-,41+,45+/m1/s1
InChIKeyXPJGKIYHVFVWKJ-RPDGFKPBSA-N
XLogP8.00
TPSA205.08 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.17
LogP ≤ 58.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166626688) is (2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is XPJGKIYHVFVWKJ-RPDGFKPBSA-N. The full InChI is InChI=1S/C49H65N7O7S/c1-32-44(64-31-52-32)35-20-21-36(29-51-47(61)41-28-38(58)30-56(41)48(62)45(49(3,4)5)53-33(2)57)42(27-35)63-26-16-12-10-8-6-7-9-11-13-19-43(59)54-37-24-22-34(23-25-37)46(60)55-40-18-15-14-17-39(40)50/h14-15,17-18,20-25,27,31,38,41,45,58H,6-13,16,19,26,28-30,50H2,1-5H3,(H,51,61)(H,53,57)(H,54,59)(H,55,60)/t38-,41+,45+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 896.17 g/mol, XLogP of 8.00, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166626688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).