1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C32H35N5O7S/c1-4-24-18-35(31(39)44-21-23-9-7-6-8-10-23)19-26(24)28(38)20-36(32(40)43-5-2)29-17-33-30-27(34-29)15-16-37(30)45(41,42)25-13-11-22(3)12-14-25/h6-17,24,26H,4-5,18-21H2,1-3H3/t24-,26+/m1/s1

2.1.3 InChI Key

ITDMYESIPHGZCQ-RSXGOPAZSA-N

2.1.4 Canonical SMILES

CCC1CN(CC1C(=O)CN(C2=CN=C3C(=N2)C=CN3S(=O)(=O)C4=CC=C(C=C4)C)C(=O)OCC)C(=O)OCC5=CC=CC=C5

2.1.5 Isomeric SMILES

CC[C@@H]1CN(C[C@@H]1C(=O)CN(C2=CN=C3C(=N2)C=CN3S(=O)(=O)C4=CC=C(C=C4)C)C(=O)OCC)C(=O)OCC5=CC=CC=C5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2050038-81-6

2. 1-pyrrolidinecarboxylic Acid, 3-[2-[(ethoxycarbonyl)[5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethyl-, Phenylmethyl Ester, (3r,4s)-

3. Abt-494 Intermediate

4. Schembl18767291

5. Dtxsid101099463

6. Amy25492

7. (3r,4s)-benzyl 3-(2-((ethoxycarbonyl)(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)-4-ethylpyrrolidine-1-carboxylate

8. (3r,4s)-benzyl3-(2-((ethoxycarbonyl)(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)-4-ethylpyrrolidine-1-carboxylate

2.3 Create Date

2017-08-04

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₅N₅O₇S
Molecular Weight	633.7 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	12
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	149
Heavy Atom Count	45
Formal Charge	0
Complexity	1140
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

2050038-81-6

2050038-81-6

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