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Bradykinin potentiator C

CAT: 0931-T76507-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T76507-01Size:5 mg
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CAS Number
30953-20-9
Target
Angiotensin-converting Enzyme (ACE)
Related Pathways
Metabolism
Bioactivity
Bradykinin Potentiator C, a potent inhibitor of angiotensin-converting enzyme (ACE) with an inhibitory concentration (IC 50) of 7.1 μM for rabbit lung ACE, is regarded as a prototype for functional peptides [1].
Smiles
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=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
C51H77N11O13
Molecular Weight
1052.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bradykinin potentiator C
CAS Number30953-20-9
PubChem CID4597608
IUPAC Name1-[1-[3-methyl-2-[[1-[1-[2-[[1-[1-[4-methyl-2-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC51H77N11O13
Molecular Weight1052.2
XLogP0.4
Topological Polar Surface Area305
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Heavy Atom Count75
Formal Charge0
Complexity2250
SMILES
CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C3CCCN3C(=O)C4CCCN4C(=O)CNC(=O)C5CCCN5C(=O)C6CCCN6C(=O)C(CC(C)C)NC(=O)CNC(=O)C7CCC(=O)N7
InChI
InChI=1S/C51H77N11O13/c1-5-30(4)42(50(73)61-24-10-16-37(61)49(72)62-25-11-17-38(62)51(74)75)56-45(68)34-13-7-22-59(34)47(70)35-14-8-20-57(35)41(65)28-53-44(67)33-12-6-21-58(33)48(71)36-15-9-23-60(36)46(69)32(26-29(2)3)55-40(64)27-52-43(66)31-18-19-39(63)54-31/h29-38,42H,5-28H2,1-4H3,(H,52,66)(H,53,67)(H,54,63)(H,55,64)(H,56,68)(H,74,75)
InChIKey
QWJCUHXRTRCBDI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bradykinin potentiator C
CAS: 30953-20-9
CID: 4597608
Formula: C51H77N11O13
MW: 1052.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1052.2
XLogP30.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Exact Mass1051.57023155
Monoisotopic Mass1051.57023155
Topological Polar Surface Area305 Ų
Heavy Atom Count75
Formal Charge0
Complexity2250
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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