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B-3824

CAT: 0013-GTR19209243-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209243-02Size:50 mg
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Description
B-3824
CAS Number
111317-75-0
Smiles
C (C (O) =O) (F) (F) F.C (=O) ([C@H]1N (C ([C@@H] (NC ([C@@H] (CCCNC (=N) N) N) =O) CCCNC (=N) N) =O) CCC1) N2[C@H] (C (NCC (N[C@@H] (CC3=CC=CS3) C (N[C@H] (C (N[C@H] (CC4=CC=CC=C4) C (N[C@@H] (CC5=CC=CS5) C (N[C@@H] (CCCNC (=N) N) C (O) =O) =O) =O) =O) CO) =O) =O) =O) C[C@@H] (O) C2
Molecular Formula
C58H84F3N19O15S2
Molecular Weight
1408.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

B 3824

B5630 is the D-Arg(1) analog of B-3824; bradykinin inhibitor

CAS Number111317-75-0
PubChem CID3081005
IUPAC Name(2R)-3-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-2-[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pentanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC58H84F3N19O15S2
Molecular Weight1408.5
Topological Polar Surface Area663
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count27
Rotatable Bond Count36
Heavy Atom Count97
Formal Charge0
Complexity2670
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)C(CCN=C(N)N)[C@@](C(=O)CNC(=O)[C@@H]2C[C@H](CN2)O)(C(=O)O)N(C(=O)[C@H](CC3=CC=CS3)N)C(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C56H83N19O13S2.C2HF3O2/c57-35(13-4-17-66-53(60)61)45(80)71-38(14-5-18-67-54(62)63)50(85)74-20-6-15-42(74)44(79)34(16-19-68-55(64)65)56(52(87)88,43(78)28-70-47(82)39-24-31(77)27-69-39)75(49(84)37(59)26-33-12-8-22-90-33)51(86)40(23-30-9-2-1-3-10-30)72-48(83)41(29-76)73-46(81)36(58)25-32-11-7-21-89-32;3-2(4,5)1(6)7/h1-3,7-12,21-22,31,34-42,69,76-77H,4-6,13-20,23-29,57-59H2,(H,70,82)(H,71,80)(H,72,83)(H,73,81)(H,87,88)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68);(H,6,7)/t31-,34?,35-,36+,37+,38+,39+,40-,41+,42+,56-;/m1./s1
InChIKey
FNVVQNCLFABNRW-USEXEYBZSA-N
Chemical Structure
2D Structure
2D structure of B 3824
CAS: 111317-75-0
CID: 3081005
Formula: C58H84F3N19O15S2
MW: 1408.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1408.5
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count27
Rotatable Bond Count36
Exact Mass1407.57877988
Monoisotopic Mass1407.57877988
Topological Polar Surface Area663 Ų
Heavy Atom Count97
Formal Charge0
Complexity2670
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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