(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C60H68FN9O13S2 — CID 139528004

IUPAC(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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)COCCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3N=O)C4)cc2)C(C)(C)C)cc1
InChIInChI=1S/C60H68FN9O13S2/c1-37-52(85-36-65-37)40-7-5-38(6-8-40)32-64-55(74)49-31-45(71)34-69(49)58(77)53(60(2,3)4)66-50(72)35-83-27-26-82-25-24-81-23-22-80-21-20-79-19-17-62-54(73)41-11-9-39(10-12-41)42-13-14-43-33-70(57(76)46(43)29-42)51(56(75)67-59-63-18-28-84-59)47-30-44(61)15-16-48(47)68-78/h5-16,18,28-30,36,45,49,51,53,71H,17,19-27,31-35H2,1-4H3,(H,62,73)(H,64,74)(H,66,72)(H,63,67,75)/t45-,49+,51?,53-/m1/s1
InChIKeyVUIZNCYFXSZZGE-XSZDWFAQSA-N
MW1206.39 g/mol
LogP6.74
Rot. Bonds30

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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 139528004) has the molecular formula C60H68FN9O13S2 and a molecular weight of 1206.39 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID139528004
Molecular FormulaC60H68FN9O13S2
Molecular Weight1206.39 g/mol
Exact Mass1205.44
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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)COCCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3N=O)C4)cc2)C(C)(C)C)cc1
InChIInChI=1S/C60H68FN9O13S2/c1-37-52(85-36-65-37)40-7-5-38(6-8-40)32-64-55(74)49-31-45(71)34-69(49)58(77)53(60(2,3)4)66-50(72)35-83-27-26-82-25-24-81-23-22-80-21-20-79-19-17-62-54(73)41-11-9-39(10-12-41)42-13-14-43-33-70(57(76)46(43)29-42)51(56(75)67-59-63-18-28-84-59)47-30-44(61)15-16-48(47)68-78/h5-16,18,28-30,36,45,49,51,53,71H,17,19-27,31-35H2,1-4H3,(H,62,73)(H,64,74)(H,66,72)(H,63,67,75)/t45-,49+,51?,53-/m1/s1
InChIKeyVUIZNCYFXSZZGE-XSZDWFAQSA-N
XLogP6.74
TPSA278.61 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.39
LogP ≤ 56.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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

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-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139528004) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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)COCCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3N=O)C4)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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 VUIZNCYFXSZZGE-XSZDWFAQSA-N. The full InChI is InChI=1S/C60H68FN9O13S2/c1-37-52(85-36-65-37)40-7-5-38(6-8-40)32-64-55(74)49-31-45(71)34-69(49)58(77)53(60(2,3)4)66-50(72)35-83-27-26-82-25-24-81-23-22-80-21-20-79-19-17-62-54(73)41-11-9-39(10-12-41)42-13-14-43-33-70(57(76)46(43)29-42)51(56(75)67-59-63-18-28-84-59)47-30-44(61)15-16-48(47)68-78/h5-16,18,28-30,36,45,49,51,53,71H,17,19-27,31-35H2,1-4H3,(H,62,73)(H,64,74)(H,66,72)(H,63,67,75)/t45-,49+,51?,53-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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 1206.39 g/mol, XLogP of 6.74, 30 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-nitrosophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]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 139528004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).