(2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one

C29H43N3O2 — CID 167682983

IUPAC(2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one
SMILESC=C(NCc1ccc(C2=C(C)CN=C2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(C)C)C(C)(C)C
InChIInChI=1S/C29H43N3O2/c1-18(2)13-25(29(6,7)8)28(34)32-17-24(33)14-26(32)20(4)31-16-22-9-11-23(12-10-22)27-19(3)15-30-21(27)5/h9-12,18,24-26,31,33H,4,13-17H2,1-3,5-8H3/t24-,25-,26+/m1/s1
InChIKeyVUPKVXRYVFEFIH-CYXNTTPDSA-N
MW465.68 g/mol
LogP5.21
Rot. Bonds8

About (2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one

(2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one (PubChem CID 167682983) has the molecular formula C29H43N3O2 and a molecular weight of 465.68 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one
PubChem CID167682983
Molecular FormulaC29H43N3O2
Molecular Weight465.68 g/mol
Exact Mass465.34
IUPAC Name(2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one
SMILESC=C(NCc1ccc(C2=C(C)CN=C2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(C)C)C(C)(C)C
InChIInChI=1S/C29H43N3O2/c1-18(2)13-25(29(6,7)8)28(34)32-17-24(33)14-26(32)20(4)31-16-22-9-11-23(12-10-22)27-19(3)15-30-21(27)5/h9-12,18,24-26,31,33H,4,13-17H2,1-3,5-8H3/t24-,25-,26+/m1/s1
InChIKeyVUPKVXRYVFEFIH-CYXNTTPDSA-N
XLogP5.21
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one with MolForge

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Related Compounds

(2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one
CID 159302394
2-amino-1-[4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 165027112
(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157298407
1-(2-tert-butylhexanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170133217
(2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167686167
(2R,4S)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157029
(2S,4R)-1-[(2S)-3,3-dimethyl-2-propan-2-ylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146201796
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166068517
tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158840802
(2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157375697
(8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid
CID 163791696
1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138657184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of (2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one (CID 167682983) is (2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one is C=C(NCc1ccc(C2=C(C)CN=C2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(C)C)C(C)(C)C.
What is the InChIKey of (2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one?
The InChIKey is VUPKVXRYVFEFIH-CYXNTTPDSA-N. The full InChI is InChI=1S/C29H43N3O2/c1-18(2)13-25(29(6,7)8)28(34)32-17-24(33)14-26(32)20(4)31-16-22-9-11-23(12-10-22)27-19(3)15-30-21(27)5/h9-12,18,24-26,31,33H,4,13-17H2,1-3,5-8H3/t24-,25-,26+/m1/s1.
What are the key properties of (2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one?
(2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one has a molecular weight of 465.68 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 167682983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).