(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C47H55N7O9S2 — CID 166631599

IUPAC(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)Nc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C(C)(C)C)cc1
InChIInChI=1S/C47H55N7O9S2/c1-29-42(65-28-50-29)31-9-7-30(8-10-31)24-49-45(59)38-23-35(55)25-54(38)46(60)43(47(2,3)4)53-41(57)27-63-20-18-61-17-19-62-26-40(56)51-34-14-11-32(12-15-34)44(58)52-37-22-33(13-16-36(37)48)39-6-5-21-64-39/h5-16,21-22,28,35,38,43,55H,17-20,23-27,48H2,1-4H3,(H,49,59)(H,51,56)(H,52,58)(H,53,57)/t35-,38+,43-/m1/s1
InChIKeyDMWWBSQOUPHWCN-YUCKTDLNSA-N
MW926.13 g/mol
LogP5.48
Rot. Bonds20

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166631599) has the molecular formula C47H55N7O9S2 and a molecular weight of 926.13 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID166631599
Molecular FormulaC47H55N7O9S2
Molecular Weight926.13 g/mol
Exact Mass925.35
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)Nc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C(C)(C)C)cc1
InChIInChI=1S/C47H55N7O9S2/c1-29-42(65-28-50-29)31-9-7-30(8-10-31)24-49-45(59)38-23-35(55)25-54(38)46(60)43(47(2,3)4)53-41(57)27-63-20-18-61-17-19-62-26-40(56)51-34-14-11-32(12-15-34)44(58)52-37-22-33(13-16-36(37)48)39-6-5-21-64-39/h5-16,21-22,28,35,38,43,55H,17-20,23-27,48H2,1-4H3,(H,49,59)(H,51,56)(H,52,58)(H,53,57)/t35-,38+,43-/m1/s1
InChIKeyDMWWBSQOUPHWCN-YUCKTDLNSA-N
XLogP5.48
TPSA223.54 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500926.13
LogP ≤ 55.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-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 (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166631599) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-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 (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)Nc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DMWWBSQOUPHWCN-YUCKTDLNSA-N. The full InChI is InChI=1S/C47H55N7O9S2/c1-29-42(65-28-50-29)31-9-7-30(8-10-31)24-49-45(59)38-23-35(55)25-54(38)46(60)43(47(2,3)4)53-41(57)27-63-20-18-61-17-19-62-26-40(56)51-34-14-11-32(12-15-34)44(58)52-37-22-33(13-16-36(37)48)39-6-5-21-64-39/h5-16,21-22,28,35,38,43,55H,17-20,23-27,48H2,1-4H3,(H,49,59)(H,51,56)(H,52,58)(H,53,57)/t35-,38+,43-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 926.13 g/mol, XLogP of 5.48, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166631599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).