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Calpinactam

CAT: 0013-GTR19190028-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190028-02Size:1 mg
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Description
Calpinactam is an antimycobacterial fungal metabolite from Mortierella alpina. It exhibits specific in vitro activity against Mycobacterium smegmatis (MIC 0.78 μg/ml) and demonstrates in vivo efficacy in a silkworm infection model, increasing survival with an ED50 of 5 μg/larva.
CAS Number
1205538-83-5
Field of Research
Infectious Disease & Virology, Metabolism Research
Smiles
CC[C@H] (C) [C@@H] (NC (=O) [C@@H] (CCC (O) =O) NC (=O) [C@H] (Cc1cnc[nH]1) NC (=O) [C@H] (CC (C) C) NC (=O) [C@H] (N) Cc1ccccc1) C (=O) N[C@H]1CCCCNC1=O
Molecular Formula
C38H57N9O8
Molecular Weight
767.929
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-2-yl]amino]-5-oxopentanoic acid has been reported in Mortierella alpina with data available.

CAS Number1205538-83-5
PubChem CID46176644
IUPAC Name(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC38H57N9O8
Molecular Weight767.9
XLogP-0.6
Topological Polar Surface Area267
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Heavy Atom Count55
Formal Charge0
Complexity1310
SMILES
CC[C@H](C)[C@H](C(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C38H57N9O8/c1-5-23(4)32(38(55)44-27-13-9-10-16-41-34(27)51)47-35(52)28(14-15-31(48)49)43-37(54)30(19-25-20-40-21-42-25)46-36(53)29(17-22(2)3)45-33(50)26(39)18-24-11-7-6-8-12-24/h6-8,11-12,20-23,26-30,32H,5,9-10,13-19,39H2,1-4H3,(H,40,42)(H,41,51)(H,43,54)(H,44,55)(H,45,50)(H,46,53)(H,47,52)(H,48,49)/t23-,26+,27-,28+,29-,30-,32+/m0/s1
InChIKey
GPDRWULXOJRYOR-XHGFRBTRSA-N
Chemical Structure
2D Structure
2D structure of (4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
CAS: 1205538-83-5
CID: 46176644
Formula: C38H57N9O8
MW: 767.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight767.9
XLogP3-0.6
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Exact Mass767.43300981
Monoisotopic Mass767.43300981
Topological Polar Surface Area267 Ų
Heavy Atom Count55
Formal Charge0
Complexity1310
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T38295-01Calpinactam

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