U 77436

CAT: 0013-GTR19224431-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19224431-01Size:100 mg

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Description

U 77436 is a synthetic peptide inhibitor of renin, the key enzyme in the renin-angiotensin system. It is a valuable research tool for studying hypertension and cardiovascular diseases in both biochemical (in vitro) and physiological (in vivo) experimental models.

CAS Number

128657-36-3

Smiles

CC[C@H] (C) [C@H] (NC (=O) [C@@H] (C[C@H] (O) [C@H] (CC (C) C) NC (=O) [C@H] (Cc1cnc[nH]1) N (C) C (=O) [C@H] (Cc1ccccc1) NC (=O) [C@@H]1CCCN1C (=O) NC (CO) (CO) CO) C (C) C) C (=O) NCc1ccccn1=O |@:57|

Molecular Formula

C50H76N10O11

Molecular Weight

993.217

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

U 77436

RN refers to (1R-(1R*,2R*,4R*(1R*,2R*)))-isomer; structure given in first source

CAS Number	128657-36-3
PubChem CID	164257
IUPAC Name	(2S)-1-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-1,2-dicarboxamide
Molecular Formula	C50H76N10O11
Molecular Weight	993.2
XLogP	1.5
Topological Polar Surface Area	304
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	27
Heavy Atom Count	71
Formal Charge	0
Complexity	1690

SMILES

CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=[N+]1[O-])NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)N(C)C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)NC(CO)(CO)CO)O)C(C)C

InChI

InChI=1S/C50H76N10O11/c1-8-33(6)43(47(68)52-26-36-17-12-13-20-60(36)71)56-44(65)37(32(4)5)24-42(64)38(21-31(2)3)54-46(67)41(23-35-25-51-30-53-35)58(7)48(69)39(22-34-15-10-9-11-16-34)55-45(66)40-18-14-19-59(40)49(70)57-50(27-61,28-62)29-63/h9-13,15-17,20,25,30-33,37-43,61-64H,8,14,18-19,21-24,26-29H2,1-7H3,(H,51,53)(H,52,68)(H,54,67)(H,55,66)(H,56,65)(H,57,70)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1

InChIKey

MLWGQBSRGOGMDI-JJNNLWIXSA-N

Chemical Structure

2D Structure

CAS: 128657-36-3

CID: 164257

Formula: C50H76N10O11

MW: 993.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	993.2
XLogP3	1.5
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	27
Exact Mass	992.56950328
Monoisotopic Mass	992.56950328
Topological Polar Surface Area	304 Å²
Heavy Atom Count	71
Formal Charge	0
Complexity	1690
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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T26307-01	U 77436

U 77436

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