Upleganan
(2S,3R)-2-[[(3S)-4-amino-3-(3-chlorophenyl)butanoyl]amino]-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxybutanamide
Molecular Identity
Upleganan
(2S,3R)-2-[[(3S)-4-amino-3-(3-chlorophenyl)butanoyl]amino]-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxybutanamide
PubChem CID: 139600308
2D Structure
Properties
C52H82ClN15O12
Molecular Formula
1144.80
Molecular Weight
g/mol
1143.5956
Exact Mass
Da
-3
XLogP
Drug-like (Lipinski: < 5)
462
TPSA
May have limited oral absorption
17
H-Bond Donors
17
H-Bond Acceptors
2060
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(18)
UplegananSPR2062407717-17-1SPR-206(S)-4-Amino-N-((2S,3R)-1-(((S)-3-amino-1-oxo-1-(((3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-((R)-1-hydroxyethyl)-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl)amino)propan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)-3-(3-chlorophenyl)butanamide(2S,3R)-2-[[(3S)-4-amino-3-(3-chlorophenyl)butanoyl]amino]-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxybutanamideupleganan [INN]HL5KS3G9R2EVER206orb1990357CHEMBL5314491SCHEMBL21610484GTPL12797GLXC-27926compound 44 [PMID: 31525992]
Data from PubChem (NCBI)
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