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CD4 (81-92)

CAT: 0013-GTR19208291-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208291-01Size:25 mg
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Description
CD4 (81-92)
CAS Number
126144-46-5
Field of Research
Immunology & Inflammation
Smiles
[C@H] (CC1=CC=C (O) C=C1) (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@@H] (CCC (O) =O) C (O) =O) =O) CCC (O) =O) =O) CCCCN) =O) CCC (N) =O) =O) CC (O) =O) =O) CCC (O) =O) =O) C (C) C) =O) CCC (O) =O) =O) CS) =O) [C@H] (CC) C) =O) NC ([C@H] ([C@@H] (C) O) N) =O
Molecular Formula
C62H96N14O26S
Molecular Weight
1485.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CD4 (81-92)

RN given refers to ALL-L isomer

CAS Number126144-46-5
PubChem CID16131172
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
Molecular FormulaC62H96N14O26S
Molecular Weight1485.6
XLogP-9.6
Topological Polar Surface Area680
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count29
Rotatable Bond Count51
Heavy Atom Count103
Formal Charge0
Complexity2970
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C62H96N14O26S/c1-6-29(4)50(76-57(96)39(73-59(98)48(65)30(5)77)25-31-10-12-32(78)13-11-31)61(100)74-41(27-103)58(97)69-37(17-22-45(84)85)55(94)75-49(28(2)3)60(99)70-36(16-21-44(82)83)54(93)72-40(26-47(88)89)56(95)68-34(14-19-42(64)79)52(91)66-33(9-7-8-24-63)51(90)67-35(15-20-43(80)81)53(92)71-38(62(101)102)18-23-46(86)87/h10-13,28-30,33-41,48-50,77-78,103H,6-9,14-27,63,65H2,1-5H3,(H2,64,79)(H,66,91)(H,67,90)(H,68,95)(H,69,97)(H,70,99)(H,71,92)(H,72,93)(H,73,98)(H,74,100)(H,75,94)(H,76,96)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,101,102)/t29-,30+,33-,34-,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1
InChIKey
AZDASIIAIPAELA-UCEFLIQFSA-N
Chemical Structure
2D Structure
2D structure of CD4 (81-92)
CAS: 126144-46-5
CID: 16131172
Formula: C62H96N14O26S
MW: 1485.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1485.6
XLogP3-9.6
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count29
Rotatable Bond Count51
Exact Mass1484.63409040
Monoisotopic Mass1484.63409040
Topological Polar Surface Area680 Ų
Heavy Atom Count103
Formal Charge0
Complexity2970
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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