TP-680

CAT: 0013-GTR19196296-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19196296-01Size:25 mg

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Description

TP-680

CAS Number

176915-07-4

Field of Research

Pharmacology & Drug Discovery

Smiles

C (N1CCN (C ([C@@H] (NC (=O) C2=CC=3C (N2) =CC=CC3) CSC4=C (C (O) =O) C=CC=N4) =O) CC1) (C5=CC=CC=C5) C6=CC=CC=C6

Molecular Formula

C35H33N5O4S

Molecular Weight

619.73

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

TP-680

cholecystokinin A receptor antagonist; TP-680 is the (R)-isomer; structure in first source

CAS Number	176915-07-4
PubChem CID	9873836
IUPAC Name	2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
Molecular Formula	C35H33N5O4S
Molecular Weight	619.7
XLogP	2.9
Topological Polar Surface Area	144
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Heavy Atom Count	45
Formal Charge	0
Complexity	979

SMILES

C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)[C@H](CSC4=C(C=CC=N4)C(=O)O)NC(=O)C5=CC6=CC=CC=C6N5

InChI

InChI=1S/C35H33N5O4S/c41-32(29-22-26-14-7-8-16-28(26)37-29)38-30(23-45-33-27(35(43)44)15-9-17-36-33)34(42)40-20-18-39(19-21-40)31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-17,22,30-31,37H,18-21,23H2,(H,38,41)(H,43,44)/t30-/m0/s1

InChIKey

JWXZKQOPZVEJHR-PMERELPUSA-N

Chemical Structure

2D Structure

CAS: 176915-07-4

CID: 9873836

Formula: C35H33N5O4S

MW: 619.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	619.7
XLogP3	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	619.22532572
Monoisotopic Mass	619.22532572
Topological Polar Surface Area	144 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	979
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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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TP-680

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