1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide

2.1.2 InChI

InChI=1S/C20H23N5O2/c1-24-11-5-8-18(24)20(27)23-17(9-12-25-13-10-21-15-25)19(26)22-14-16-6-3-2-4-7-16/h2-8,10-11,13,15,17H,9,12,14H2,1H3,(H,22,26)(H,23,27)/t17-/m0/s1

2.1.3 InChI Key

XLISVTDEJLYVTB-KRWDZBQOSA-N

2.1.4 Canonical SMILES

CN1C=CC=C1C(=O)NC(CCN2C=CN=C2)C(=O)NCC3=CC=CC=C3

2.1.5 Isomeric SMILES

CN1C=CC=C1C(=O)N[C@@H](CCN2C=CN=C2)C(=O)NCC3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl4099413

2. Schembl18546463

3. Bdbm454169

4. Ex-a8320

5. Bdbm50246180

6. Us10716791, Code Kp-302

7. 2082765-42-0

2.3 Create Date

2017-04-22

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₃N₅O₂
Molecular Weight	365.4 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	81
Heavy Atom Count	27
Formal Charge	0
Complexity	495
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Lucid-21-302

Lucid-21-302

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