α-Casozepine

CAT: 0926-CRB1001691-01Size: 0.5 mgDry Ice: NoHazardous: No

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CAT#:0926-CRB1001691-01Size:0.5 mg

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CAS Number

117592-45-7

Synonyms

H-YLGYLEQLLR-OH

Molecular Formula

C60H94N14O16

Molecular Weight

1,267.47 g/mol

Shipping Conditions

Cool Pack

Controlled

Chemical Information

Alpha-casozepine

a fragment of alpha(s1)-casein with anxiolytic activity

CAS Number	117592-45-7
PubChem CID	10351433
IUPAC Name	(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Molecular Formula	C60H94N14O16
Molecular Weight	1267.5
XLogP	-0.8
Topological Polar Surface Area	510
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	41
Heavy Atom Count	90
Formal Charge	0
Complexity	2410

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

InChI

InChI=1S/C60H94N14O16/c1-31(2)24-43(71-51(81)39(61)28-35-11-15-37(75)16-12-35)52(82)66-30-49(78)67-47(29-36-13-17-38(76)18-14-36)58(88)74-44(25-32(3)4)55(85)69-41(20-22-50(79)80)53(83)68-40(19-21-48(62)77)54(84)72-46(27-34(7)8)57(87)73-45(26-33(5)6)56(86)70-42(59(89)90)10-9-23-65-60(63)64/h11-18,31-34,39-47,75-76H,9-10,19-30,61H2,1-8H3,(H2,62,77)(H,66,82)(H,67,78)(H,68,83)(H,69,85)(H,70,86)(H,71,81)(H,72,84)(H,73,87)(H,74,88)(H,79,80)(H,89,90)(H4,63,64,65)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

InChIKey

SKGURMFKEAFAGD-CSYZDTNESA-N

Chemical Structure

2D Structure

CAS: 117592-45-7

CID: 10351433

Formula: C60H94N14O16

MW: 1267.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1267.5
XLogP3	-0.8
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	41
Exact Mass	1266.69722297
Monoisotopic Mass	1266.69722297
Topological Polar Surface Area	510 Å²
Heavy Atom Count	90
Formal Charge	0
Complexity	2410
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19030199-01	α-Casozepine
MBS5779523	alpha-Casozepine
CRB1001691-01	Alpha-Casozepine - (Neuroscience Peptides)

α-Casozepine

Chemical Information

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