Brain-Binding Peptide

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CAS Number

271581-20-5

Synonyms

H-Cys-Leu-Ser-Ser-Arg-Leu-Asp-Ala-Cys-OH; H-CLSSRLDAC-OH

MDL Number

MFCD00798746

Smiles

C[C@H]1C (=O) N[C@@H] (CSSC[C@@H] (C (=O) N[C@H] (C (=O) N[C@H] (C (=O) N[C@H] (C (=O) N[C@H] (C (=O) N[C@H] (C (=O) N[C@H] (C (=O) N1) CC (=O) O) CC (C) C) CCCN=C (N) N) CO) CO) CC (C) C) N) C (=O) O

Molecular Formula

C37H64N12O14S2

Molecular Weight

965.11 g/mol

Controlled

Chemical Information

Brain-Binding Peptide

CAS Number	271581-20-5
PubChem CID	131698068
IUPAC Name	(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-10-(carboxymethyl)-16-[3-(diaminomethylideneamino)propyl]-19,22-bis(hydroxymethyl)-7-methyl-13,25-bis(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
Molecular Formula	C37H64N12O14S2
Molecular Weight	965.1
XLogP	-5.7
Topological Polar Surface Area	489
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	13
Heavy Atom Count	65
Formal Charge	0
Complexity	1720

SMILES

C[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)O)CC(C)C)CCCN=C(N)N)CO)CO)CC(C)C)N)C(=O)O

InChI

InChI=1S/C37H64N12O14S2/c1-16(2)9-21-33(59)47-25(13-51)35(61)48-24(12-50)34(60)43-20(7-6-8-41-37(39)40)30(56)45-22(10-17(3)4)32(58)46-23(11-27(52)53)31(57)42-18(5)28(54)49-26(36(62)63)15-65-64-14-19(38)29(55)44-21/h16-26,50-51H,6-15,38H2,1-5H3,(H,42,57)(H,43,60)(H,44,55)(H,45,56)(H,46,58)(H,47,59)(H,48,61)(H,49,54)(H,52,53)(H,62,63)(H4,39,40,41)/t18-,19-,20-,21-,22-,23-,24-,25-,26-/m0/s1

InChIKey

ZXKCAAVCNGFEDM-UBFNLWAXSA-N

Chemical Structure

2D Structure

CAS: 271581-20-5

CID: 131698068

Formula: C37H64N12O14S2

MW: 965.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	965.1
XLogP3	-5.7
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	13
Exact Mass	964.41063711
Monoisotopic Mass	964.41063711
Topological Polar Surface Area	489 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1720
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

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B2701-20	Brain Binding Peptide
abx615872	Fatty Acid Binding Protein 7, Brain (FABP7) Peptide
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053430	BNP (Brain Natriuretic Peptide)
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Brain-Binding Peptide

Chemical Information

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