BAY-6672

CAT: 0607-BA5734-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA5734-5Size:5 mg

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CAS Number

2247517-53-7

Molecular Formula

C26H27BrClN3O3

Molecular Weight

544.87

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Bay-6672

CAS Number	2247517-53-7
PubChem CID	146368333
IUPAC Name	(4R)-5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
Molecular Formula	C26H27BrClN3O3
Molecular Weight	544.9
XLogP	5.7
Topological Polar Surface Area	82.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	34
Formal Charge	0
Complexity	707

SMILES

CC1=C(C2=C(C=CC(=C2)Br)N=C1N3CCCC3)C(=O)NC[C@H](CCC(=O)O)C4=CC=CC=C4Cl

InChI

InChI=1S/C26H27BrClN3O3/c1-16-24(20-14-18(27)9-10-22(20)30-25(16)31-12-4-5-13-31)26(34)29-15-17(8-11-23(32)33)19-6-2-3-7-21(19)28/h2-3,6-7,9-10,14,17H,4-5,8,11-13,15H2,1H3,(H,29,34)(H,32,33)/t17-/m0/s1

InChIKey

YQOLEILXOBUDMU-KRWDZBQOSA-N

Chemical Structure

2D Structure

CAS: 2247517-53-7

CID: 146368333

Formula: C26H27BrClN3O3

MW: 544.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	544.9
XLogP3	5.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	543.09243
Monoisotopic Mass	543.09243
Topological Polar Surface Area	82.5 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	707
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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BAY-6672

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