(2S,4R)-1-[(2S)-2-[[2-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C47H60N8O11S — CID 162648293

IUPAC(2S,4R)-1-[(2S)-2-[[2-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]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)COCCCCCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)(C)C)cc1
InChIInChI=1S/C47H60N8O11S/c1-28-40(67-27-51-28)30-14-12-29(13-15-30)23-50-42(60)35-22-31(56)24-54(35)46(64)41(47(2,3)4)52-38(59)26-66-21-8-6-5-7-20-65-25-37(58)49-19-18-48-33-11-9-10-32-39(33)45(63)55(44(32)62)34-16-17-36(57)53-43(34)61/h9-15,27,31,34-35,41,48,56H,5-8,16-26H2,1-4H3,(H,49,58)(H,50,60)(H,52,59)(H,53,57,61)/t31-,34?,35+,41-/m1/s1
InChIKeyDSSCNRUEBUIXKS-MQKNCPGISA-N
MW945.11 g/mol
LogP2.45
Rot. Bonds22

About (2S,4R)-1-[(2S)-2-[[2-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162648293) has the molecular formula C47H60N8O11S and a molecular weight of 945.11 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162648293
Molecular FormulaC47H60N8O11S
Molecular Weight945.11 g/mol
Exact Mass944.41
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]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)COCCCCCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)(C)C)cc1
InChIInChI=1S/C47H60N8O11S/c1-28-40(67-27-51-28)30-14-12-29(13-15-30)23-50-42(60)35-22-31(56)24-54(35)46(64)41(47(2,3)4)52-38(59)26-66-21-8-6-5-7-20-65-25-37(58)49-19-18-48-33-11-9-10-32-39(33)45(63)55(44(32)62)34-16-17-36(57)53-43(34)61/h9-15,27,31,34-35,41,48,56H,5-8,16-26H2,1-4H3,(H,49,58)(H,50,60)(H,52,59)(H,53,57,61)/t31-,34?,35+,41-/m1/s1
InChIKeyDSSCNRUEBUIXKS-MQKNCPGISA-N
XLogP2.45
TPSA254.77 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.11
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[2-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162648293) is (2S,4R)-1-[(2S)-2-[[2-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]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)COCCCCCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DSSCNRUEBUIXKS-MQKNCPGISA-N. The full InChI is InChI=1S/C47H60N8O11S/c1-28-40(67-27-51-28)30-14-12-29(13-15-30)23-50-42(60)35-22-31(56)24-54(35)46(64)41(47(2,3)4)52-38(59)26-66-21-8-6-5-7-20-65-25-37(58)49-19-18-48-33-11-9-10-32-39(33)45(63)55(44(32)62)34-16-17-36(57)53-43(34)61/h9-15,27,31,34-35,41,48,56H,5-8,16-26H2,1-4H3,(H,49,58)(H,50,60)(H,52,59)(H,53,57,61)/t31-,34?,35+,41-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]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-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]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 945.11 g/mol, XLogP of 2.45, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[6-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]hexoxy]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 162648293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).