3,3'-[(2Z,7Z,11Z,17Z)-5,19-Diethyl-4,9,15,20-tetramethyl-2,21,22,23,24-pentaazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaene-10,14-diyl]dipropanoic acid
Grundinformationen
- CAS
166450-66-4- Standard-SMILES
CCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(n2)C(C)=C4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c1C- InChIKey
BMHXGZYXOMKFOG-UHFFFAOYSA-N- Summenformel
- C33H37N5O4
- Durchschnittliche Molmasse
- 567,7 g/mol
- Monoisotopische Masse
- 567,28455468
Namen und Bezeichner
- Bevorzugter Name
- 3,3'-[(2Z,7Z,11Z,17Z)-5,19-Diethyl-4,9,15,20-tetramethyl-2,21,22,23,24-pentaazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaene-10,14-diyl]dipropanoic acid
- IUPAC
- 3-[14-(2-carboxyethyl)-5,19-diethyl-4,9,15,20-tetramethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-10-yl]propanoic acid
Namen und Synonyme
166450-66-43,3'-[(2Z,7Z,11Z,17Z)-5,19-Diethyl-4,9,15,20-tetramethyl-2,21,22,23,24-pentaazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaene-10,14-diyl]dipropanoic acidDTXSID708550893,3'-{[1~2~(2)Z,1~5~(8)Z,4(5~2~)Z,6(7~2~)Z]-5~3~,7~4~-Diethyl-1~4~,3~4~,5~4~,7~3~-tetramethyl-1~1~H,3~1~H-6-aza-1,3,5,7(2,5)-tetrapyrrolacyclooctaphane-1,4,6,8-tetraene-1~3~,3~3~-diyl}dipropanoic acid
Datenbank-Bezeichner
- CAS
166450-66-4- PubChem CID
- 71446646
- DTXSID
DTXSID70855089
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,4
- Polarare Oberfläche (TPSA)
- 145 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 42
- Formalladung
- 0
- Komplexität
- 879
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