(4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C47H58BrFN10O6S2 — CID 155184597

IUPAC(4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)NC2CCC(N[C@H](C(=O)N3C[C@H](O)CC3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)O)n1
InChIInChI=1S/C47H58BrFN10O6S2/c1-25-20-33(18-19-36(25)56-46-51-22-34(48)43(57-46)55-37-9-7-8-35(49)39(37)42(50)61)67(64,65)58-31-16-14-30(15-17-31)54-41(47(4,5)6)45(63)59-23-32(60)21-38(59)44(62)53-26(2)28-10-12-29(13-11-28)40-27(3)52-24-66-40/h7-13,18-20,22,24,26,30-32,38,41-42,54,58,60-61H,14-17,21,23,50H2,1-6H3,(H,53,62)(H2,51,55,56,57)/t26-,30?,31?,32+,38?,41+,42?/m0/s1
InChIKeyUREXZVRKZORRNV-DNXBNUQMSA-N
MW1022.08 g/mol
LogP6.99
Rot. Bonds15

About (4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 155184597) has the molecular formula C47H58BrFN10O6S2 and a molecular weight of 1022.08 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID155184597
Molecular FormulaC47H58BrFN10O6S2
Molecular Weight1022.08 g/mol
Exact Mass1020.31
IUPAC Name(4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)NC2CCC(N[C@H](C(=O)N3C[C@H](O)CC3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)O)n1
InChIInChI=1S/C47H58BrFN10O6S2/c1-25-20-33(18-19-36(25)56-46-51-22-34(48)43(57-46)55-37-9-7-8-35(49)39(37)42(50)61)67(64,65)58-31-16-14-30(15-17-31)54-41(47(4,5)6)45(63)59-23-32(60)21-38(59)44(62)53-26(2)28-10-12-29(13-11-28)40-27(3)52-24-66-40/h7-13,18-20,22,24,26,30-32,38,41-42,54,58,60-61H,14-17,21,23,50H2,1-6H3,(H,53,62)(H2,51,55,56,57)/t26-,30?,31?,32+,38?,41+,42?/m0/s1
InChIKeyUREXZVRKZORRNV-DNXBNUQMSA-N
XLogP6.99
TPSA236.82 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001022.08
LogP ≤ 56.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(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 (4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 155184597) is (4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1cc(S(=O)(=O)NC2CCC(N[C@H](C(=O)N3C[C@H](O)CC3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)O)n1.
What is the InChIKey of (4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is UREXZVRKZORRNV-DNXBNUQMSA-N. The full InChI is InChI=1S/C47H58BrFN10O6S2/c1-25-20-33(18-19-36(25)56-46-51-22-34(48)43(57-46)55-37-9-7-8-35(49)39(37)42(50)61)67(64,65)58-31-16-14-30(15-17-31)54-41(47(4,5)6)45(63)59-23-32(60)21-38(59)44(62)53-26(2)28-10-12-29(13-11-28)40-27(3)52-24-66-40/h7-13,18-20,22,24,26,30-32,38,41-42,54,58,60-61H,14-17,21,23,50H2,1-6H3,(H,53,62)(H2,51,55,56,57)/t26-,30?,31?,32+,38?,41+,42?/m0/s1.
What are the key properties of (4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1022.08 g/mol, XLogP of 6.99, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155184597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).