Livoletide
3-[(3S,6S,9S,12S,15S,18S,21S,24S)-6,15-bis(3-amino-3-oxopropyl)-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid
Molecular Identity
Livoletide
3-[(3S,6S,9S,12S,15S,18S,21S,24S)-6,15-bis(3-amino-3-oxopropyl)-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid
PubChem CID: 57341282
2D Structure
Properties
C40H63N15O13
Molecular Formula
962.00
Molecular Weight
g/mol
961.4730
Exact Mass
Da
-5.5
XLogP
Drug-like (Lipinski: < 5)
461
TPSA
May have limited oral absorption
14
H-Bond Donors
15
H-Bond Acceptors
1900
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCC(=O)N)CC3=CN=CN3)CCC(=O)O)CO)CCC(=O)NIsomeric SMILES
SMILES: CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCC(=O)N)CC3=CN=CN3)CCC(=O)O)CO)CCC(=O)NSynonyms(20)
AZP-531Livoletide1088543-62-7livoletidaAZP531AZP 5319VHD7J63633-((3S,6S,9S,12S,15S,18S,21S,24S)-6,15-Bis(3-amino-3-oxo-propyl)-12-(3-guanidinopropyl)-3-(hydroxymethyl)-18-(1H-imidazol-5-ylmethyl)-9-isopropyl-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosan-21-yl)propanoic acid3-[(3S,6S,9S,12S,15S,18S,21S,24S)-6,15-bis(3-amino-3-oxopropyl)-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-21-yl]propanoic acidCyclo(L-arginyl-L-valyl-L-glutaminyl-L-seryl-L-prolyl-L-alpha-glutamyl-L-histidyl-L-glutaminyl)livoletidum3-((3S,6S,9S,12S,15S,18S,21S,24S)-6,15-bis(3-amino-3-oxopropyl)-12-(3-(diaminomethylideneamino)propyl)-3-(hydroxymethyl)-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosan-21-yl)propanoic acidRefChem:153825LIVOLETIDE [INN]UNII-9VHD7J6363
Data from PubChem (NCBI)
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