U 70714E

CAT: 0013-GTR19224432-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19224432-01Size:100 mg

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Description

U 70714E is a synthetic peptide inhibitor targeting human renin. It is a valuable research tool for studying the renin-angiotensin system in both in vitro biochemical assays and in vivo models of hypertension and cardiovascular disease.

CAS Number

114376-16-8

Smiles

CC (C) C (NC (=O) C (Cc1ccccc1) NCC (Cc1ccccc1) NC (=O) C (Cc1cnc[nH]1) NC (=O) C (Cc1ccccc1) NC (=O) C1CCCN1C (=O) C (Cc1cn (C=O) c2ccccc12) NC (C) =O) C (=O) NC (Cc1ccc (O) cc1) C (N) =O

Molecular Formula

C66H76N12O10

Molecular Weight

1197.408

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

U 70714E

structure given in first source

CAS Number	114376-16-8
PubChem CID	25092387
IUPAC Name	(2S)-1-[(2S)-2-acetamido-3-(1-formylindol-3-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Molecular Formula	C66H76N12O10
Molecular Weight	1197.4
XLogP	6
Topological Polar Surface Area	321
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	29
Heavy Atom Count	88
Formal Charge	0
Complexity	2300

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC7=CN(C8=CC=CC=C87)C=O)NC(=O)C

InChI

InChI=1S/C66H76N12O10/c1-41(2)59(65(87)73-52(60(67)82)31-46-25-27-50(81)28-26-46)76-61(83)53(32-44-18-9-5-10-19-44)69-37-49(30-43-16-7-4-8-17-43)72-62(84)55(35-48-36-68-39-70-48)74-63(85)54(33-45-20-11-6-12-21-45)75-64(86)58-24-15-29-78(58)66(88)56(71-42(3)80)34-47-38-77(40-79)57-23-14-13-22-51(47)57/h4-14,16-23,25-28,36,38-41,49,52-56,58-59,69,81H,15,24,29-35,37H2,1-3H3,(H2,67,82)(H,68,70)(H,71,80)(H,72,84)(H,73,87)(H,74,85)(H,75,86)(H,76,83)/t49-,52-,53-,54-,55-,56-,58-,59-/m0/s1

InChIKey

FFSCESWJZKPQHE-XVLSDOAMSA-N

Chemical Structure

2D Structure

CAS: 114376-16-8

CID: 25092387

Formula: C66H76N12O10

MW: 1197.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1197.4
XLogP3	6
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	29
Exact Mass	1196.58073667
Monoisotopic Mass	1196.58073667
Topological Polar Surface Area	321 Å²
Heavy Atom Count	88
Formal Charge	0
Complexity	2300
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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MBS5776032	U 70714E

U 70714E

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