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9-[1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (10S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate

HCID 460274
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Basic information

CAS
161503-23-7
Standard SMILES
CCCCCCC[C@H]1CC2CCC3C(C(=O)OCCCCCCCCCC4N=C(N)N5CCCC5=C4C(=O)OCCCCN=C(N)N)=C(C)NC(=N1)N23
InChIKey
CFRXQGXKLCOKGG-ZJPWGVPUSA-N
Molecular formula
C40H67N9O4
Average molar mass
738 g/mol
Monoisotopic mass
737.53160165

Names & identifiers

Preferred name
9-[1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (10S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
IUPAC
9-[1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (10S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate

Names & synonyms

161503-23-7DTXSID909365419-[1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (10S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate9-(4-{[4-(Carbamimidoylamino)butoxy]carbonyl}-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-3-yl)nonyl (7S)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate9-[4-(4-guanidinobutoxycarbonyl)-1-imino-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-3-yl]nonyl heptyl(methyl)[?]carboxylate9-{4-[(4-Carbamimidamidobutoxy)carbonyl]-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-3-yl}nonyl 7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate

Database identifiers

CAS
161503-23-7
PubChem CID
460274
DTXSID
DTXSID90936541

Properties

Computed structural properties

XLogP
5.4
Topological polar surface area
186 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
7
Rotatable bonds
25
Heavy atoms
53
Formal charge
0
Complexity
1,400

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