(2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C36H44N8O2 — CID 163704528

IUPAC(2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)=C(N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C36H44N8O2/c1-21(2)31(37)35(45)43-17-5-7-29(43)33-39-19-27(41-33)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28-20-40-34(42-28)30-8-6-18-44(30)36(46)32(38)22(3)4/h9-16,19-21,29-31H,5-8,17-18,37-38H2,1-4H3,(H,39,41)(H,40,42)/t29-,30-,31-/m0/s1
InChIKeyKDXNJNXFRRELRZ-CHQNGUEUSA-N
MW620.80 g/mol
LogP5.70
Rot. Bonds8

About (2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 163704528) has the molecular formula C36H44N8O2 and a molecular weight of 620.80 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID163704528
Molecular FormulaC36H44N8O2
Molecular Weight620.80 g/mol
Exact Mass620.36
IUPAC Name(2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)=C(N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C36H44N8O2/c1-21(2)31(37)35(45)43-17-5-7-29(43)33-39-19-27(41-33)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28-20-40-34(42-28)30-8-6-18-44(30)36(46)32(38)22(3)4/h9-16,19-21,29-31H,5-8,17-18,37-38H2,1-4H3,(H,39,41)(H,40,42)/t29-,30-,31-/m0/s1
InChIKeyKDXNJNXFRRELRZ-CHQNGUEUSA-N
XLogP5.70
TPSA150.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-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)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 90151836
(2S)-2-amino-3-methyl-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 122496255
(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 70877668
(2S)-2-amino-1-[2-[5-[4-[4-[2-[1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 25229825
(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane
CID 158239742
(2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 141310537
(2R)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 71101886
methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86573170
methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614
methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59669121
methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate
CID 144903734
1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 138046241

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 163704528) is (2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)=C(N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is KDXNJNXFRRELRZ-CHQNGUEUSA-N. The full InChI is InChI=1S/C36H44N8O2/c1-21(2)31(37)35(45)43-17-5-7-29(43)33-39-19-27(41-33)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28-20-40-34(42-28)30-8-6-18-44(30)36(46)32(38)22(3)4/h9-16,19-21,29-31H,5-8,17-18,37-38H2,1-4H3,(H,39,41)(H,40,42)/t29-,30-,31-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 620.80 g/mol, XLogP of 5.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 163704528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).