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TAPI-2 acetate salt

CAT: 0926-INH-3852-PI-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-INH-3852-PI-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
689284-12-6
Smiles
CC (C) CC (CC (=O) NO) C (=O) NC (C (=O) NC (C) C (=O) NCCN) C (C) (C) C
Molecular Formula
C19H37N5O5
Molecular Weight
415.53 g/mol
Controlled
No

Chemical Information

N-{(2r)-2-[2-(Hydroxyamino)-2-Oxoethyl]-4-Methylpentanoyl}-3-Methyl-L-Valyl-N-(2-Aminoethyl)-L-Alaninamide
CAS Number689284-12-6
PubChem CID444587
IUPAC Name(2R)-N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
Molecular FormulaC19H37N5O5
Molecular Weight415.5
XLogP-0.1
Topological Polar Surface Area163
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count29
Formal Charge0
Complexity574
SMILES
C[C@@H](C(=O)NCCN)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO
InChI
InChI=1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/t12-,13+,15+/m0/s1
InChIKey
LMIQCBIEAHJAMZ-GZBFAFLISA-N
Chemical Structure
2D Structure
2D structure of N-{(2r)-2-[2-(Hydroxyamino)-2-Oxoethyl]-4-Methylpentanoyl}-3-Methyl-L-Valyl-N-(2-Aminoethyl)-L-Alaninamide
CAS: 689284-12-6
CID: 444587
Formula: C19H37N5O5
MW: 415.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.5
XLogP3-0.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass415.27946930
Monoisotopic Mass415.27946930
Topological Polar Surface Area163 Ų
Heavy Atom Count29
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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