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Linear daptomycin

CAT: 0804-HY-P10915Size: 1 EachDry Ice: NoHazardous: No
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Description
Linear daptomycin is an impurity of Daptomectin[1]
CAS Number
883991-21-7
UNSPSC
12352209
Target
Others
Related Pathways
Others
Field of Research
Others
Smiles
O=C(C1=C(C=CC=C1)N)C[C@@H](C(O)=O)NC([C@H]([C@H](C)CC(O)=O)NC([C@@H](CO)NC(CNC([C@H](CC(O)=O)NC([C@@H](C)NC([C@H](CC(O)=O)NC([C@H](CCCN)NC(CNC([C@H]([C@H](O)C)NC([C@H](CC(O)=O)NC([C@@H](CC(N)=O)NC([C@@H](NC(CCCCCCCCC)=O)CC2=CNC3=CC=CC=C23)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O
Molecular Formula
C72H103N17O27
Molecular Weight
1638.69
References & Citations
[1]Narchonai Ganesan, et al. Antimicrobial Peptides and Small Molecules Targeting the Cell Membrane of Staphylococcus aureus. Microbiol Mol Biol Rev. 2023 Jun 28;87 (2) :e0003722.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Daptomycin Impurity 3
CAS Number883991-21-7
PubChem CID71764044
IUPAC Name(3R,4S)-4-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-3-(2-aminophenyl)-1-carboxy-3-oxopropyl]amino]-3-methyl-5-oxopentanoic acid
Molecular FormulaC72H103N17O27
Molecular Weight1638.7
XLogP-6.4
Topological Polar Surface Area733
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count29
Rotatable Bond Count55
Heavy Atom Count116
Formal Charge0
Complexity3460
SMILES
CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)C3=CC=CC=C3N)C(=O)O
InChI
InChI=1S/C72H103N17O27/c1-5-6-7-8-9-10-11-22-53(94)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(109)84-45(27-52(75)93)67(110)86-48(30-59(103)104)68(111)89-61(37(4)91)70(113)78-33-54(95)80-43(21-16-23-73)64(107)85-47(29-58(101)102)65(108)79-36(3)62(105)83-46(28-57(99)100)63(106)77-32-55(96)82-50(34-90)69(112)88-60(35(2)24-56(97)98)71(114)87-49(72(115)116)26-51(92)40-18-12-14-19-41(40)74/h12-15,17-20,31,35-37,43-50,60-61,76,90-91H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,93)(H,77,106)(H,78,113)(H,79,108)(H,80,95)(H,81,94)(H,82,96)(H,83,105)(H,84,109)(H,85,107)(H,86,110)(H,87,114)(H,88,112)(H,89,111)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,115,116)/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,60+,61+/m1/s1
InChIKey
ZXJQWPGESWMZGH-QCMAZARJSA-N
Chemical Structure
2D Structure
2D structure of Daptomycin Impurity 3
CAS: 883991-21-7
CID: 71764044
Formula: C72H103N17O27
MW: 1638.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1638.7
XLogP3-6.4
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count29
Rotatable Bond Count55
Exact Mass1637.72093108
Monoisotopic Mass1637.72093108
Topological Polar Surface Area733 Ų
Heavy Atom Count116
Formal Charge0
Complexity3460
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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