Cilengitide
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Molecular Identity
Cilengitide
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
PubChem CID: 176873
Cilengitide is an oligopeptide.
2D Structure
Properties
C27H40N8O7
Molecular Formula
588.70
Molecular Weight
g/mol
588.3020
Exact Mass
Da
-1
XLogP
Drug-like (Lipinski: < 5)
238
TPSA
May have limited oral absorption
7
H-Bond Donors
8
H-Bond Acceptors
1020
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)NIsomeric SMILES
SMILES: CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)NSynonyms(20)
Cilengitide188968-51-6EMD-121974EMD121974EMD 1219744EDF46E4GIEMD-12192CilengitidaDTXSID9044035cyclo(arginyl-glycyl-formylaspartyl-N-methylvalyl)2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentaoxo-8-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acidcyclo(RGDf-N(Me)V)cilengitidum2-((2S,5R,8S,11S)-11-(3-(diaminomethylideneamino)propyl)-7-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl)acetic acid2-((2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentaoxo-8-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid
Data from PubChem (NCBI)
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