(2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C54H76ClN9O8S2 — CID 145407541

IUPAC(2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(NC2N=CC(Cl)=C(Nc3ccccc3S(=O)(=O)C(C)C)N2)c(OC(C)C)cc1C1CCN(CCOCC(O)NC(C(O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIInChI=1S/C54H76ClN9O8S2/c1-32(2)72-45-26-40(34(5)24-43(45)60-53-57-28-41(55)50(62-53)59-42-12-10-11-13-46(42)74(69,70)33(3)4)37-18-20-63(21-19-37)22-23-71-30-47(66)61-49(54(7,8)9)52(68)64-29-39(65)25-44(64)51(67)56-27-36-14-16-38(17-15-36)48-35(6)58-31-73-48/h10-17,24,26,28,31-33,37,39,44,47,49,52-53,59-62,65-66,68H,18-23,25,27,29-30H2,1-9H3,(H,56,67)/t39-,44+,47?,49?,52?,53?/m1/s1
InChIKeyWFFLXAGQMPAFHP-OFEVUIRLSA-N
MW1078.84 g/mol
LogP6.87
Rot. Bonds22

About (2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 145407541) has the molecular formula C54H76ClN9O8S2 and a molecular weight of 1078.84 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID145407541
Molecular FormulaC54H76ClN9O8S2
Molecular Weight1078.84 g/mol
Exact Mass1077.49
IUPAC Name(2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(NC2N=CC(Cl)=C(Nc3ccccc3S(=O)(=O)C(C)C)N2)c(OC(C)C)cc1C1CCN(CCOCC(O)NC(C(O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIInChI=1S/C54H76ClN9O8S2/c1-32(2)72-45-26-40(34(5)24-43(45)60-53-57-28-41(55)50(62-53)59-42-12-10-11-13-46(42)74(69,70)33(3)4)37-18-20-63(21-19-37)22-23-71-30-47(66)61-49(54(7,8)9)52(68)64-29-39(65)25-44(64)51(67)56-27-36-14-16-38(17-15-36)48-35(6)58-31-73-48/h10-17,24,26,28,31-33,37,39,44,47,49,52-53,59-62,65-66,68H,18-23,25,27,29-30H2,1-9H3,(H,56,67)/t39-,44+,47?,49?,52?,53?/m1/s1
InChIKeyWFFLXAGQMPAFHP-OFEVUIRLSA-N
XLogP6.87
TPSA222.24 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001078.84
LogP ≤ 56.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(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-[[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
1-[3-[[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]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139293082
(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-[[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
(4R)-1-[(2S)-2-amino-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166786722
(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155142660
9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid
CID 170205884
(2R,4R)-1-[(2S)-2-amino-2-cyclopropyl-1-hydroxyethyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170033680
(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
(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
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]acetyl]amino]ethoxy]ethyl methanesulfonate
CID 171490861

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 145407541) is (2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-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-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc(NC2N=CC(Cl)=C(Nc3ccccc3S(=O)(=O)C(C)C)N2)c(OC(C)C)cc1C1CCN(CCOCC(O)NC(C(O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.
What is the InChIKey of (2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WFFLXAGQMPAFHP-OFEVUIRLSA-N. The full InChI is InChI=1S/C54H76ClN9O8S2/c1-32(2)72-45-26-40(34(5)24-43(45)60-53-57-28-41(55)50(62-53)59-42-12-10-11-13-46(42)74(69,70)33(3)4)37-18-20-63(21-19-37)22-23-71-30-47(66)61-49(54(7,8)9)52(68)64-29-39(65)25-44(64)51(67)56-27-36-14-16-38(17-15-36)48-35(6)58-31-73-48/h10-17,24,26,28,31-33,37,39,44,47,49,52-53,59-62,65-66,68H,18-23,25,27,29-30H2,1-9H3,(H,56,67)/t39-,44+,47?,49?,52?,53?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1078.84 g/mol, XLogP of 6.87, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[[2-[2-[4-[4-[[5-chloro-6-(2-propan-2-ylsulfonylanilino)-1,2-dihydropyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]-1-hydroxyethyl]amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145407541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).