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MDL-28050

CAT: 0013-GTR19208349-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208349-03Size:100 mg
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Description
MDL-28050
CAS Number
129521-72-8
Smiles
C ([C@@H] (NC (=O) [C@H]1N (C ([C@@H] (NC ([C@H] (CC2=CC=C (O) C=C2) NC (CCC (O) =O) =O) =O) CCC (O) =O) =O) CCC1) [C@H] (CC) C) (=O) N3[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@@H] (CC4CCCCC4) C (N[C@H] (CCC (O) =O) C (O) =O) =O) =O) C) =O) CCC (O) =O) =O) CCC (O) =O) =O) CCC3
Molecular Formula
C61H88N10O23
Molecular Weight
1329.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Mdl 28050

synthetic analog of hirudin 55-65 C-terminal fragment

CAS Number129521-72-8
PubChem CID164273
IUPAC Name(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclohexylpropanoyl]amino]pentanedioic acid
Molecular FormulaC61H88N10O23
Molecular Weight1329.4
XLogP0.5
Topological Polar Surface Area517
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count23
Rotatable Bond Count39
Heavy Atom Count94
Formal Charge0
Complexity2740
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C61H88N10O23/c1-4-32(2)51(69-58(90)44-13-8-28-70(44)59(91)39(20-25-48(78)79)66-55(87)41(63-45(73)22-27-50(82)83)31-35-14-16-36(72)17-15-35)60(92)71-29-9-12-43(71)57(89)65-38(19-24-47(76)77)54(86)64-37(18-23-46(74)75)53(85)62-33(3)52(84)68-42(30-34-10-6-5-7-11-34)56(88)67-40(61(93)94)21-26-49(80)81/h14-17,32-34,37-44,51,72H,4-13,18-31H2,1-3H3,(H,62,85)(H,63,73)(H,64,86)(H,65,89)(H,66,87)(H,67,88)(H,68,84)(H,69,90)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,93,94)/t32-,33-,37-,38-,39-,40+,41-,42-,43-,44-,51-/m0/s1
InChIKey
LCKYRQRGZIOXSQ-MMVZGAKKSA-N
Chemical Structure
2D Structure
2D structure of Mdl 28050
CAS: 129521-72-8
CID: 164273
Formula: C61H88N10O23
MW: 1329.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1329.4
XLogP30.5
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count23
Rotatable Bond Count39
Exact Mass1328.60237909
Monoisotopic Mass1328.60237909
Topological Polar Surface Area517 Ų
Heavy Atom Count94
Formal Charge0
Complexity2740
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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