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Thrombin Substrate I

CAT: 0926-FT172225-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FT172225-01Size:25 mg
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CAS Number
86890-95-1
Synonyms
N-p-Tosyl-Gly-Pro-Arg p-nitroanilide acetate salt
MDL Number
MFCD00058169
Smiles
CC1=CC=C (C=C1) S (=O) (=O) NCC (=O) N2CCC[C@H]2C (=O) N[C@@H] (CCCN=C (N) N) C (=O) NC3=CC=C (C=C3) [N+] (=O) [O-].CC (=O) O
Molecular Formula
C28H38N8O9S
Molecular Weight
662.71 g/mol
Controlled
No

Chemical Information

Biophen CS 01(81)
CAS Number86890-95-1
PubChem CID16220004
IUPAC Nameacetic acid;(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
Molecular FormulaC28H38N8O9S
Molecular Weight662.7
Topological Polar Surface Area281
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity1120
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-].CC(=O)O
InChI
InChI=1S/C26H34N8O7S.C2H4O2/c1-17-6-12-20(13-7-17)42(40,41)30-16-23(35)33-15-3-5-22(33)25(37)32-21(4-2-14-29-26(27)28)24(36)31-18-8-10-19(11-9-18)34(38)39;1-2(3)4/h6-13,21-22,30H,2-5,14-16H2,1H3,(H,31,36)(H,32,37)(H4,27,28,29);1H3,(H,3,4)/t21-,22-;/m0./s1
InChIKey
NGXDRWVTRQRSED-VROPFNGYSA-N
Chemical Structure
2D Structure
2D structure of Biophen CS 01(81)
CAS: 86890-95-1
CID: 16220004
Formula: C28H38N8O9S
MW: 662.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight662.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass662.24824599
Monoisotopic Mass662.24824599
Topological Polar Surface Area281 Ų
Heavy Atom Count46
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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