(2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

C35H39N9O — CID 24898195

IUPAC(2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)[C@H](Nc1ncccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C35H39N9O/c1-22(2)31(43-35-37-17-5-18-38-35)34(45)44-19-4-7-30(44)33-40-21-29(42-33)26-14-10-24(11-15-26)23-8-12-25(13-9-23)28-20-39-32(41-28)27-6-3-16-36-27/h5,8-15,17-18,20-22,27,30-31,36H,3-4,6-7,16,19H2,1-2H3,(H,39,41)(H,40,42)(H,37,38,43)/t27-,30-,31-/m0/s1
InChIKeyQJIGIYMPAOSUBT-NAYUSWPISA-N
MW601.76 g/mol
LogP6.15
Rot. Bonds9

About (2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

(2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 24898195) has the molecular formula C35H39N9O and a molecular weight of 601.76 g/mol. Its IUPAC name is (2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID24898195
Molecular FormulaC35H39N9O
Molecular Weight601.76 g/mol
Exact Mass601.33
IUPAC Name(2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)[C@H](Nc1ncccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C35H39N9O/c1-22(2)31(43-35-37-17-5-18-38-35)34(45)44-19-4-7-30(44)33-40-21-29(42-33)26-14-10-24(11-15-26)23-8-12-25(13-9-23)28-20-39-32(41-28)27-6-3-16-36-27/h5,8-15,17-18,20-22,27,30-31,36H,3-4,6-7,16,19H2,1-2H3,(H,39,41)(H,40,42)(H,37,38,43)/t27-,30-,31-/m0/s1
InChIKeyQJIGIYMPAOSUBT-NAYUSWPISA-N
XLogP6.15
TPSA127.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one
CID 58315985
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 69077597
methyl-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 67146849
(2S)-2,3-dimethyl-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]butan-1-one
CID 161081032
(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one
CID 70986197
(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one
CID 59668831
methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 77400578
methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 76547056
bis(2-bromopyrimidine);tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 158965959
(2R)-2-(ethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 70986588
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride
CID 131730188
[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
CID 126647014

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 24898195) is (2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)[C@H](Nc1ncccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of (2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is QJIGIYMPAOSUBT-NAYUSWPISA-N. The full InChI is InChI=1S/C35H39N9O/c1-22(2)31(43-35-37-17-5-18-38-35)34(45)44-19-4-7-30(44)33-40-21-29(42-33)26-14-10-24(11-15-26)23-8-12-25(13-9-23)28-20-39-32(41-28)27-6-3-16-36-27/h5,8-15,17-18,20-22,27,30-31,36H,3-4,6-7,16,19H2,1-2H3,(H,39,41)(H,40,42)(H,37,38,43)/t27-,30-,31-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
(2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 601.76 g/mol, XLogP of 6.15, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 24898195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).