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Thymopentin acetate

CAT: 0926-PDA31888-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-PDA31888-01Size:50 mg
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CAS Number
89318-88-7
Smiles
CC (C) C (C (=O) NC (CC1=CC=C (C=C1) O) C (=O) O) NC (=O) C (CC (=O) O) NC (=O) C (CCCCN) NC (=O) C (CCCN=C (N) N) N.CC (=O) O
Molecular Formula
C32H53N9O11
Molecular Weight
739.8 g/mol
Controlled
No

Chemical Information

Thymopentin monoacetate
CAS Number89318-88-7
PubChem CID53230082
IUPAC Nameacetic acid;(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC32H53N9O11
Molecular Weight739.8
Topological Polar Surface Area365
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count14
Rotatable Bond Count22
Heavy Atom Count52
Formal Charge0
Complexity1140
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N.CC(=O)O
InChI
InChI=1S/C30H49N9O9.C2H4O2/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34;1-2(3)4/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35);1H3,(H,3,4)/t19-,20-,21-,22-,24-;/m0./s1
InChIKey
YRTISBKUCLDRGF-ADVSENJOSA-N
Chemical Structure
2D Structure
2D structure of Thymopentin monoacetate
CAS: 89318-88-7
CID: 53230082
Formula: C32H53N9O11
MW: 739.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight739.8
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count14
Rotatable Bond Count22
Exact Mass739.38645354
Monoisotopic Mass739.38645354
Topological Polar Surface Area365 Ų
Heavy Atom Count52
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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A22868-50Thymopentin acetate 50mg
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