(2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C52H68ClN9O7S3 — CID 168750536

IUPAC(2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CCNCCCCCSC(C)(C)[C@H](NC(C)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C52H68ClN9O7S3/c1-31(2)72(67,68)45-16-12-11-15-41(45)59-48-40(53)28-55-51(61-48)60-42-25-32(3)38(26-44(42)69-9)21-23-54-22-13-10-14-24-71-52(7,8)47(58-35(6)63)50(66)62-29-39(64)27-43(62)49(65)57-33(4)36-17-19-37(20-18-36)46-34(5)56-30-70-46/h11-12,15-20,25-26,28,30-31,33,39,43,47,54,64H,10,13-14,21-24,27,29H2,1-9H3,(H,57,65)(H,58,63)(H2,55,59,60,61)/t33-,39+,43-,47+/m0/s1
InChIKeyLLVWLPNYIHMBGJ-CTEMCGKLSA-N
MW1062.83 g/mol
LogP8.71
Rot. Bonds24

About (2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168750536) has the molecular formula C52H68ClN9O7S3 and a molecular weight of 1062.83 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID168750536
Molecular FormulaC52H68ClN9O7S3
Molecular Weight1062.83 g/mol
Exact Mass1061.41
IUPAC Name(2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CCNCCCCCSC(C)(C)[C@H](NC(C)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C52H68ClN9O7S3/c1-31(2)72(67,68)45-16-12-11-15-41(45)59-48-40(53)28-55-51(61-48)60-42-25-32(3)38(26-44(42)69-9)21-23-54-22-13-10-14-24-71-52(7,8)47(58-35(6)63)50(66)62-29-39(64)27-43(62)49(65)57-33(4)36-17-19-37(20-18-36)46-34(5)56-30-70-46/h11-12,15-20,25-26,28,30-31,33,39,43,47,54,64H,10,13-14,21-24,27,29H2,1-9H3,(H,57,65)(H,58,63)(H2,55,59,60,61)/t33-,39+,43-,47+/m0/s1
InChIKeyLLVWLPNYIHMBGJ-CTEMCGKLSA-N
XLogP8.71
TPSA216.87 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001062.83
LogP ≤ 58.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[8-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168750461
N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide
CID 156841664
(2S,4R)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139293028
(2S,4R)-1-[2-[[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-oxoethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166731370
(2S,4R)-1-[(2S)-2-[6-[4-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166630390
(2S,4R)-1-[(2R)-2-[[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142740845
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-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 157393792
(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155249088
(2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155163824
(4R)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164992764
(2S,4R)-1-[(2S)-2-[5-(ethylamino)pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 177009467
(2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155142735

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168750536) is (2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1cc(CCNCCCCCSC(C)(C)[C@H](NC(C)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is LLVWLPNYIHMBGJ-CTEMCGKLSA-N. The full InChI is InChI=1S/C52H68ClN9O7S3/c1-31(2)72(67,68)45-16-12-11-15-41(45)59-48-40(53)28-55-51(61-48)60-42-25-32(3)38(26-44(42)69-9)21-23-54-22-13-10-14-24-71-52(7,8)47(58-35(6)63)50(66)62-29-39(64)27-43(62)49(65)57-33(4)36-17-19-37(20-18-36)46-34(5)56-30-70-46/h11-12,15-20,25-26,28,30-31,33,39,43,47,54,64H,10,13-14,21-24,27,29H2,1-9H3,(H,57,65)(H,58,63)(H2,55,59,60,61)/t33-,39+,43-,47+/m0/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1062.83 g/mol, XLogP of 8.71, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168750536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).