Cemadotin

CAT: 0926-JGA77669-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-JGA77669-01Size:5 mg

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CAS Number

159776-69-9

MDL Number

MFCD09837751

Smiles

C1=CC2=C (C (=C (C=C2) C (F) (F) F) N) N=C1

Molecular Formula

C35H56N6O5

Molecular Weight

640.90 g/mol

Controlled

Chemical Information

Cemadotin

Cemadotin is a small molecule drug. Cemadotin has a monoisotopic molecular weight of 640.43 Da.

CAS Number	159776-69-9
PubChem CID	9812632
IUPAC Name	(2S)-N-benzyl-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
Molecular Formula	C35H56N6O5
Molecular Weight	640.9
XLogP	4.2
Topological Polar Surface Area	122
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Heavy Atom Count	46
Formal Charge	0
Complexity	1070

SMILES

CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N(C)C

InChI

InChI=1S/C35H56N6O5/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43)/t26-,27-,28-,29-,30-/m0/s1

InChIKey

XSAKVDNHFRWJKS-IIZANFQQSA-N

Chemical Structure

2D Structure

CAS: 159776-69-9

CID: 9812632

Formula: C35H56N6O5

MW: 640.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	640.9
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Exact Mass	640.43121891
Monoisotopic Mass	640.43121891
Topological Polar Surface Area	122 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1070
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
444171-01	Cemadotin
TRC-C256547-100MG	Cemadotin-d7
HY-13589A	Cemadotin (hydrochloride)
A23399-5	Cemadotin 5mg
A23399-1	Cemadotin 1mg
T70235-01	Cemadotin hydrochloride
A23399-10	Cemadotin 10mg
A23399-50	Cemadotin 50mg
A23399-25	Cemadotin 25mg
GTR19031123-01	Cemadotin free base

Cemadotin

Chemical Information

Alternative Products

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