1428243-27-9

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CHEMISTRY

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1 Suppliers, 1 End Use APIs, 28 Related Intermediates

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1 End Use APIs
28 Related Intermediates

Chemistry

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Also known as: 1428243-27-9, Xaj442my8s, Schembl14791218, Bfrdsfzfzqjxhn-vpusjebwsa-n, Dtxsid801098880, (3r,4s)-benzyl 3-(2-(tert-butoxycarbonyl(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)-4-ethylpyrrolidine-1-carboxylate

Molecular Formula

C₃₄H₃₉N₅O₇S

Molecular Weight

661.8 g/mol

InChI Key

BFRDSFZFZQJXHN-VPUSJEBWSA-N

FDA UNII

XAJ442MY8S

1 2D Structure

1428243-27-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C34H39N5O7S/c1-6-25-19-37(32(41)45-22-24-10-8-7-9-11-24)20-27(25)29(40)21-38(33(42)46-34(3,4)5)30-18-35-31-28(36-30)16-17-39(31)47(43,44)26-14-12-23(2)13-15-26/h7-18,25,27H,6,19-22H2,1-5H3/t25-,27+/m1/s1

2.1.3 InChI Key

BFRDSFZFZQJXHN-VPUSJEBWSA-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)OC(C)(C)C)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)OC(C)(C)C)C(=O)OCC5=CC=CC=C5

2.2 Other Identifiers

2.2.1 UNII

XAJ442MY8S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1428243-27-9

2. Xaj442my8s

3. Schembl14791218

4. Bfrdsfzfzqjxhn-vpusjebwsa-n

5. Dtxsid801098880

6. (3r,4s)-benzyl 3-(2-(tert-butoxycarbonyl(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)-4-ethylpyrrolidine-1-carboxylate

7. Benzyl (3r,4s)-3-(n-(tert-butoxycarbonyl)-n-(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)glycyl)-4-ethylpyrrolidine-1-carboxylate

8. Phenylmethyl (3r,4s)-3-[2-[[(1,1-dimethylethoxy)carbonyl][5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethyl-1-pyrrolidinecarboxylate

2.4 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₉N₅O₇S
Molecular Weight	661.8 g/mol
XLogP3	5
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	47
Formal Charge	0
Complexity	1210
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