(2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H61ClN6O6S — CID 176729490

IUPAC(2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC#CCC[C@@H](OCC(=O)N[C@@H](C(=O)[C@]1(C(N)=O)CCCN1[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc2c(c1)CN(C1C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C1(C)C)C2=O
InChIInChI=1S/C53H61ClN6O6S/c1-11-12-14-41(35-20-22-39-37(25-35)28-59(46(39)63)47-51(7,8)48(52(47,9)10)66-38-21-19-36(27-55)40(54)26-38)65-29-42(61)58-44(50(4,5)6)45(62)53(49(56)64)23-13-24-60(53)32(3)33-15-17-34(18-16-33)43-31(2)57-30-67-43/h1,15-22,25-26,30,32,41,44,47-48H,12-14,23-24,28-29H2,2-10H3,(H2,56,64)(H,58,61)/t32-,41+,44-,47?,48?,53-/m0/s1
InChIKeyNAGRBTCWJCAJFU-CGHAHKOQSA-N
MW945.63 g/mol
LogP9.13
Rot. Bonds16

About (2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176729490) has the molecular formula C53H61ClN6O6S and a molecular weight of 945.63 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID176729490
Molecular FormulaC53H61ClN6O6S
Molecular Weight945.63 g/mol
Exact Mass944.41
IUPAC Name(2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC#CCC[C@@H](OCC(=O)N[C@@H](C(=O)[C@]1(C(N)=O)CCCN1[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc2c(c1)CN(C1C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C1(C)C)C2=O
InChIInChI=1S/C53H61ClN6O6S/c1-11-12-14-41(35-20-22-39-37(25-35)28-59(46(39)63)47-51(7,8)48(52(47,9)10)66-38-21-19-36(27-55)40(54)26-38)65-29-42(61)58-44(50(4,5)6)45(62)53(49(56)64)23-13-24-60(53)32(3)33-15-17-34(18-16-33)43-31(2)57-30-67-43/h1,15-22,25-26,30,32,41,44,47-48H,12-14,23-24,28-29H2,2-10H3,(H2,56,64)(H,58,61)/t32-,41+,44-,47?,48?,53-/m0/s1
InChIKeyNAGRBTCWJCAJFU-CGHAHKOQSA-N
XLogP9.13
TPSA167.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.63
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176729490) is (2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C#CCC[C@@H](OCC(=O)N[C@@H](C(=O)[C@]1(C(N)=O)CCCN1[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc2c(c1)CN(C1C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C1(C)C)C2=O.
What is the InChIKey of (2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is NAGRBTCWJCAJFU-CGHAHKOQSA-N. The full InChI is InChI=1S/C53H61ClN6O6S/c1-11-12-14-41(35-20-22-39-37(25-35)28-59(46(39)63)47-51(7,8)48(52(47,9)10)66-38-21-19-36(27-55)40(54)26-38)65-29-42(61)58-44(50(4,5)6)45(62)53(49(56)64)23-13-24-60(53)32(3)33-15-17-34(18-16-33)43-31(2)57-30-67-43/h1,15-22,25-26,30,32,41,44,47-48H,12-14,23-24,28-29H2,2-10H3,(H2,56,64)(H,58,61)/t32-,41+,44-,47?,48?,53-/m0/s1.
What are the key properties of (2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 945.63 g/mol, XLogP of 9.13, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176729490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).