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Bradykinin potentiator B

CAT: 0931-T76505-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T76505-01Size:5 mg
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CAS Number
30892-86-5
Target
Angiotensin-converting Enzyme (ACE)
Related Pathways
Metabolism
Bioactivity
Bradykinin Potentiator B (also known as Bradykinin Potentiating Peptide B), derived from the venom of Agkistrodon halys blomhoffi, serves as a potent ACE inhibitor. It effectively inhibits the activity of bradykinin inhibitory peptidase [1].
Smiles
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
Molecular Formula
C56H91N15O13
Molecular Weight
1182.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-[1-[2-[[6-Amino-2-[[1-[5-(diaminomethylideneamino)-2-[[1-[1-[4-methyl-2-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CAS Number30892-86-5
PubChem CID3084520
IUPAC Name1-[1-[2-[[6-amino-2-[[1-[5-(diaminomethylideneamino)-2-[[1-[1-[4-methyl-2-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC56H91N15O13
Molecular Weight1182.4
XLogP-3.3
Topological Polar Surface Area404
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count15
Rotatable Bond Count28
Heavy Atom Count84
Formal Charge0
Complexity2460
SMILES
CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CC(C)C)NC(=O)CNC(=O)C6CCC(=O)N6
InChI
InChI=1S/C56H91N15O13/c1-5-33(4)45(54(82)70-28-12-19-41(70)53(81)71-29-13-20-42(71)55(83)84)66-47(75)34(14-6-7-23-57)64-48(76)38-16-9-25-67(38)50(78)36(15-8-24-60-56(58)59)65-49(77)39-17-10-26-68(39)52(80)40-18-11-27-69(40)51(79)37(30-32(2)3)63-44(73)31-61-46(74)35-21-22-43(72)62-35/h32-42,45H,5-31,57H2,1-4H3,(H,61,74)(H,62,72)(H,63,73)(H,64,76)(H,65,77)(H,66,75)(H,83,84)(H4,58,59,60)
InChIKey
JXGBFZMUUPNIBD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[1-[2-[[6-Amino-2-[[1-[5-(diaminomethylideneamino)-2-[[1-[1-[4-methyl-2-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CAS: 30892-86-5
CID: 3084520
Formula: C56H91N15O13
MW: 1182.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1182.4
XLogP3-3.3
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count15
Rotatable Bond Count28
Exact Mass1181.69207802
Monoisotopic Mass1181.69207802
Topological Polar Surface Area404 Ų
Heavy Atom Count84
Formal Charge0
Complexity2460
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count11
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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