(2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C86H107FN12O12S3 — CID 134582373

IUPAC(2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]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](OCC(C)CCC(=O)N[C@H](C(=O)N3C[C@H](OC4CCC(C(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CN2C(=O)[C@H](C(C)C)N2Cc3c(F)cccc3C2=O)cc1
InChIInChI=1S/C86H107FN12O12S3/c1-48(2)71(99-43-65-64(81(99)106)14-13-15-66(65)87)82(107)97-41-62(35-68(97)79(104)89-38-54-19-25-57(26-20-54)73-51(5)92-46-113-73)110-44-49(3)16-33-70(101)94-75(85(7,8)9)83(108)98-42-63(36-69(98)80(105)90-39-55-21-27-58(28-22-55)74-52(6)93-47-114-74)111-61-31-29-59(30-32-61)77(102)95-76(86(10,11)12)84(109)96-40-60(100)34-67(96)78(103)88-37-53-17-23-56(24-18-53)72-50(4)91-45-112-72/h13-15,17-28,45-49,59-63,67-69,71,75-76,100H,16,29-44H2,1-12H3,(H,88,103)(H,89,104)(H,90,105)(H,94,101)(H,95,102)/t49?,59?,60-,61?,62-,63-,67+,68+,69+,71+,75-,76-/m1/s1
InChIKeyFDFGUFKJOHEVDS-UNCUWRNSSA-N
MW1616.07 g/mol
LogP11.02
Rot. Bonds28

About (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]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-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134582373) has the molecular formula C86H107FN12O12S3 and a molecular weight of 1616.07 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]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-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134582373
Molecular FormulaC86H107FN12O12S3
Molecular Weight1616.07 g/mol
Exact Mass1614.73
IUPAC Name(2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]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](OCC(C)CCC(=O)N[C@H](C(=O)N3C[C@H](OC4CCC(C(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CN2C(=O)[C@H](C(C)C)N2Cc3c(F)cccc3C2=O)cc1
InChIInChI=1S/C86H107FN12O12S3/c1-48(2)71(99-43-65-64(81(99)106)14-13-15-66(65)87)82(107)97-41-62(35-68(97)79(104)89-38-54-19-25-57(26-20-54)73-51(5)92-46-113-73)110-44-49(3)16-33-70(101)94-75(85(7,8)9)83(108)98-42-63(36-69(98)80(105)90-39-55-21-27-58(28-22-55)74-52(6)93-47-114-74)111-61-31-29-59(30-32-61)77(102)95-76(86(10,11)12)84(109)96-40-60(100)34-67(96)78(103)88-37-53-17-23-56(24-18-53)72-50(4)91-45-112-72/h13-15,17-28,45-49,59-63,67-69,71,75-76,100H,16,29-44H2,1-12H3,(H,88,103)(H,89,104)(H,90,105)(H,94,101)(H,95,102)/t49?,59?,60-,61?,62-,63-,67+,68+,69+,71+,75-,76-/m1/s1
InChIKeyFDFGUFKJOHEVDS-UNCUWRNSSA-N
XLogP11.02
TPSA304.10 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001616.07
LogP ≤ 511.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]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-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]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-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134582373) is (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]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-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]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-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]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](OCC(C)CCC(=O)N[C@H](C(=O)N3C[C@H](OC4CCC(C(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CN2C(=O)[C@H](C(C)C)N2Cc3c(F)cccc3C2=O)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FDFGUFKJOHEVDS-UNCUWRNSSA-N. The full InChI is InChI=1S/C86H107FN12O12S3/c1-48(2)71(99-43-65-64(81(99)106)14-13-15-66(65)87)82(107)97-41-62(35-68(97)79(104)89-38-54-19-25-57(26-20-54)73-51(5)92-46-113-73)110-44-49(3)16-33-70(101)94-75(85(7,8)9)83(108)98-42-63(36-69(98)80(105)90-39-55-21-27-58(28-22-55)74-52(6)93-47-114-74)111-61-31-29-59(30-32-61)77(102)95-76(86(10,11)12)84(109)96-40-60(100)34-67(96)78(103)88-37-53-17-23-56(24-18-53)72-50(4)91-45-112-72/h13-15,17-28,45-49,59-63,67-69,71,75-76,100H,16,29-44H2,1-12H3,(H,88,103)(H,89,104)(H,90,105)(H,94,101)(H,95,102)/t49?,59?,60-,61?,62-,63-,67+,68+,69+,71+,75-,76-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]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-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]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 1616.07 g/mol, XLogP of 11.02, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]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 134582373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).