2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamoyl}oxy)propyl N-[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate

• ChemBase ID: 2303
• Molecular Formular: C51H79N11O22
• Molecular Mass: 1198.23346
• Monoisotopic Mass: 1197.54011322
• SMILES: NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(c2)[N+](=O)[O-])CC1)COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(c2)[N+](=O)[O-])CC1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(c2)[N+](=O)[O-])C(=O)NCCCN2CCN(CC2)CCCNC(=O)OCC(COC(=O)NCCCN2CCN(CC2)CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2)[N+](=O)[O-])N)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C51H79N11O22/c52-33(29-79-50(73)55-7-3-11-59-17-13-57(14-18-59)9-1-5-53-46(71)31-21-34(61(75)76)25-36(23-31)81-48-44(69)42(67)40(65)38(27-63)83-48)30-80-51(74)56-8-4-12-60-19-15-58(16-20-60)10-2-6-54-47(72)32-22-35(62(77)78)26-37(24-32)82-49-45(70)43(68)41(66)39(28-64)84-49/h21-26,33,38-45,48-49,63-70H,1-20,27-30,52H2,(H,53,71)(H,54,72)(H,55,73)(H,56,74)/t38-,39-,40-,41-,42+,43+,44-,45-,48-,49-/m1/s1
• InChIKey: RJLCAAJYVGPDFG-SUFADMTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamoyl}oxy)propyl N-[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate
• IUPAC Traditional name: @BV2
• Synonyms: BV2

Database IDs

• PubChem SID: 160965755; 46508919
• PubChem CID: 46936429

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.009774
• H Acceptors: 25
• H Donor: 13
• LogD (pH = 5.5): -12.988587
• LogD (pH = 7.4): -7.884151
• Log P: -4.8232408
• Molar Refractivity: 294.2516 cm^3
• Polarizability: 114.28038 Å^3
• Polar Surface Area: 464.24 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -0.03
• LOG S: -3.24
• Solubility (Water): 6.91e-01 g/l

DETAILS

DrugBank - DB02574

Drug information: experimental