AC-Nle-cyclo-(glu-his-D-phe-arg-dap)-trp-NH2
(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
Molecular Identity
AC-Nle-cyclo-(glu-his-D-phe-arg-dap)-trp-NH2
(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
PubChem CID: 88944400
2D Structure
Properties
C48H65N15O9
Molecular Formula
996.10
Molecular Weight
g/mol
995.5090
Exact Mass
Da
-0.7
XLogP
Drug-like (Lipinski: < 5)
385
TPSA
May have limited oral absorption
13
H-Bond Donors
11
H-Bond Acceptors
1910
Complexity
SMILES
Canonical SMILES
SMILES: CCCCC(C(=O)NC1CCC(=O)NCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)CIsomeric SMILES
SMILES: CCCC[C@@H](C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)CSynonyms(10)
PL8177PL-8177CHEMBL3977876SCHEMBL1265794816134B0YTHBDBM250635US9447148, 9.3AC-NLE-CYCLO-(GLU-HIS-D-PHE-ARG-DAP)-TRP-NH21309111-58-7L-TRYPTOPHANAMIDE, N-ACETYL-L-NORLEUCYL-L-.ALPHA.-GLUTAMYL-L-HISTIDYL-D-PHENYLALANYL-L-ARGINYL-3-AMINO-L-ALANYL-, (2->6)-LACTAM
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to AC-Nle-cyclo-(glu-his-D-phe-arg-dap)-trp-NH2
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