Azetirelin (~85%)

CAT: 0572-TRC-A817605-5MGSize: 5 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-A817605-5MGSize:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

95729-65-0

Synonyms

(2S)-4-Oxo-2-azetidinecarbonyl-L-histidyl-L-prolinamide; (S)-N-[(4-Oxo-2-azetidinyl)carbonyl]-L-histidyl-L-prolinamide; NT 36; YM 14673;

Hazard Statement

Causes skin irritation

Smiles

NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]3CC(=O)N3

Molecular Formula

C15H20N6O4

Molecular Weight

348.36

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

Azetirelin

Azetirelin is a histidine derivative.

CAS Number	95729-65-0
PubChem CID	65841
IUPAC Name	(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide
Molecular Formula	C15H20N6O4
Molecular Weight	348.36
XLogP	-2.8
Topological Polar Surface Area	150
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	582

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CC(=O)N3)C(=O)N

InChI

InChI=1S/C15H20N6O4/c16-13(23)11-2-1-3-21(11)15(25)10(4-8-6-17-7-18-8)20-14(24)9-5-12(22)19-9/h6-7,9-11H,1-5H2,(H2,16,23)(H,17,18)(H,19,22)(H,20,24)/t9-,10-,11-/m0/s1

InChIKey

WBGUMUGCONUXFK-DCAQKATOSA-N

Chemical Structure

2D Structure

CAS: 95729-65-0

CID: 65841

Formula: C15H20N6O4

MW: 348.36

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	348.36
XLogP3	-2.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	348.15460314
Monoisotopic Mass	348.15460314
Topological Polar Surface Area	150 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	582
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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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Azetirelin (~85%)

Chemical Information

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