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Bacitracin I3

CAT: 1596-AR-B05639-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B05639-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
144572-52-1
Synonyms
4,10-Anhydro[N-[[2-[ (2S) -2-methyl-1-oxobutyl]-1,3-thiazol-4-yl]carbonyl]-L-leucyl-D-α-glutamyl-L-valyl-L-lysyl-D-ornithyl-L-valyl-D-phenylalanyl-L-histidyl-D-α-aspartyl-L-asparagine]
Molecular Formula
C64H94N16O17S
Molecular Weight
1391.6
API Name
Bacitracin

Chemical Information

2PP2YL2Srm
CAS Number144572-52-1
PubChem CID156613504
IUPAC Name(4R)-5-[[(2S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-[[2-[(2S)-2-methylbutanoyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC64H94N16O17S
Molecular Weight1391.6
XLogP-1.2
Topological Polar Surface Area551
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count21
Rotatable Bond Count29
Heavy Atom Count98
Formal Charge0
Complexity2790
SMILES
CC[C@H](C)C(=O)C1=NC(=CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2CCCCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CCCN)C(C)C)CC3=CC=CC=C3)CC4=CN=CN4)CC(=O)O)CC(=O)N
InChI
InChI=1S/C64H94N16O17S/c1-9-35(8)52(86)64-78-46(30-98-64)61(95)73-41(24-32(2)3)57(91)71-40(20-21-48(82)83)56(90)80-50(33(4)5)62(96)72-38-18-13-14-23-68-53(87)44(27-47(66)81)75-60(94)45(28-49(84)85)76-59(93)43(26-37-29-67-31-69-37)74-58(92)42(25-36-16-11-10-12-17-36)77-63(97)51(34(6)7)79-55(89)39(19-15-22-65)70-54(38)88/h10-12,16-17,29-35,38-45,50-51H,9,13-15,18-28,65H2,1-8H3,(H2,66,81)(H,67,69)(H,68,87)(H,70,88)(H,71,91)(H,72,96)(H,73,95)(H,74,92)(H,75,94)(H,76,93)(H,77,97)(H,79,89)(H,80,90)(H,82,83)(H,84,85)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,50-,51-/m0/s1
InChIKey
AHKHMFSVKMJIMK-VQKFMQNUSA-N
Chemical Structure
2D Structure
2D structure of 2PP2YL2Srm
CAS: 144572-52-1
CID: 156613504
Formula: C64H94N16O17S
MW: 1391.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1391.6
XLogP3-1.2
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count21
Rotatable Bond Count29
Exact Mass1390.67035677
Monoisotopic Mass1390.67035677
Topological Polar Surface Area551 Ų
Heavy Atom Count98
Formal Charge0
Complexity2790
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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