CGRP antagonist 1 1mg

CAT: 0628-A19760-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A19760-1Size:1 mg

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CAS Number

1123757-49-2

Chemical Information

CGRP antagonist 1

CAS Number	1123757-49-2
PubChem CID	44570615
IUPAC Name	N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]-2-(2-oxospiro[indole-3,4'-oxane]-1-yl)acetamide
Molecular Formula	C29H26N4O4
Molecular Weight	494.5
XLogP	2
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	37
Formal Charge	0
Complexity	950

SMILES

C1COCCC12C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC5=C(C[C@]6(C5)C7=C(NC6=O)N=CC=C7)C=C4

InChI

InChI=1S/C29H26N4O4/c34-24(17-33-23-6-2-1-4-21(23)28(27(33)36)9-12-37-13-10-28)31-20-8-7-18-15-29(16-19(18)14-20)22-5-3-11-30-25(22)32-26(29)35/h1-8,11,14H,9-10,12-13,15-17H2,(H,31,34)(H,30,32,35)/t29-/m0/s1

InChIKey

HGRHCVKYWPUJJT-LJAQVGFWSA-N

Chemical Structure

2D Structure

CAS: 1123757-49-2

CID: 44570615

Formula: C29H26N4O4

MW: 494.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	494.5
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	494.19540532
Monoisotopic Mass	494.19540532
Topological Polar Surface Area	101 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	950
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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T13453-01	CGRP antagonist 1
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4015500.1000	Β-CGRP (human)
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CGRP antagonist 1 1mg

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