Products for Research Use Only
RegisterLogin

NPC 17731

CAT: 0931-T70576-02Size: 50 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0931-T70576-02Size:50 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
147267-10-5
Target
Others, Bradykinin Receptor
Related Pathways
Others, GPCR/G Protein
Bioactivity
NPC 17731 is a bradykinin receptor antagonist.
Smiles
C(=O)(N1[C@@]2([C@](C[C@H]1C(N[C@@H](CCCNC(=N)N)C(O)=O)=O)(CCCC2)[H])[H])[C@@H]3N(C([C@@H](NC([C@H](CC4=CC=CC=C4)NC(CNC(=O)[C@H]5N(C(=O)[C@H]6N(C([C@@H](NC([C@@H](CCCNC(=N)N)N)=O)CCCNC(=N)N)=O)CCC6)C[C@H](O)C5)=O)=O)CO)=O)C[C@@H](OCCC)C3
Molecular Formula
C59H95N19O14
Molecular Weight
1294.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Npc 17731

bradykinin receptor antagonist

CAS Number147267-10-5
PubChem CID3081308
IUPAC Name(2S,4S)-2-[[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-[(2R,4S)-4-propoxypyrrolidine-2-carbonyl]amino]-2-[1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-5-hydroxy-4-[[(2S)-2-[[2-[[(2S)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-oxopentanoic acid
Molecular FormulaC59H95N19O14
Molecular Weight1294.5
XLogP-7.4
Topological Polar Surface Area551
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count21
Rotatable Bond Count35
Heavy Atom Count92
Formal Charge0
Complexity2670
SMILES
CCCO[C@H]1C[C@@H](NC1)C(=O)N(C(=O)C2C[C@@H]3CCCC[C@@H]3N2)[C@@](C(CCN=C(N)N)C(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)(C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)CNC(=O)[C@@H]6CC(CN6)O)C(=O)O
InChI
InChI=1S/C59H95N19O14/c1-2-23-92-35-27-42(71-29-35)53(88)78(54(89)43-25-33-13-6-7-15-38(33)73-43)59(55(90)91,48(83)44(31-79)76-51(86)41(24-32-11-4-3-5-12-32)74-46(81)30-72-50(85)40-26-34(80)28-70-40)36(18-21-69-58(65)66)47(82)45-17-10-22-77(45)52(87)39(16-9-20-68-57(63)64)75-49(84)37(60)14-8-19-67-56(61)62/h3-5,11-12,33-45,70-71,73,79-80H,2,6-10,13-31,60H2,1H3,(H,72,85)(H,74,81)(H,75,84)(H,76,86)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,34?,35-,36?,37+,38-,39-,40-,41-,42+,43?,44-,45-,59-/m0/s1
InChIKey
WYWZCALINPVKJW-KOCZGPIPSA-N
Chemical Structure
2D Structure
2D structure of Npc 17731
CAS: 147267-10-5
CID: 3081308
Formula: C59H95N19O14
MW: 1294.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1294.5
XLogP3-7.4
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count21
Rotatable Bond Count35
Exact Mass1293.73058878
Monoisotopic Mass1293.73058878
Topological Polar Surface Area551 Ų
Heavy Atom Count92
Formal Charge0
Complexity2670
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
T70574-01NPC 17761
T71323-01Npc 12626
T70590-01NPC-14695
T70187-01NPC-18915
T8638NPC 15199
T33729Npc 573
T71024-01NPC-16731
T21060NPC 567
T37480-01NPC-15437 dihydrochloride
T21060L-01NPC 567 acetate

Alternative Products

CatalogName
HY-P1721NPC 17731

Popular Products