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2-[3-[3-[[(2S)-5-(diaminomethylideneamino)-2-[3-[6-[[3-(3,,8-diamino-

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摘 要: 2-[3-[3-[[(2S)-5-(diaminomethylideneamino)-2-[3-[6-[[3-(3,,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]hexanoylamino],propanoylamino]pentanoyl]amino]propylamino]propylamino]acetic acid,Canonical SMILES: C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1
[Synonyms]

[Structure]
 2-[3-[3-[[(2S)-5-(diaminomethylideneamino)-2-[3-[6-[[3-(3,,8-diamino-

[ Properties Computed from Structure]
Molecular Weight856.04782 [g/mol]
Molecular FormulaC44H63N12O6+
H-Bond Donor11
H-Bond Acceptor13
Rotatable Bond Count27
Tautomer Count128
Exact Mass855.499353
MonoIsotopic Mass855.499353
Topological Polar Surface Area298
Heavy Atom Count62
Formal Charge1
Complexity1430
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[3-[3-[[(2S)-5-(diaminomethylideneamino)-2-[3-[6-[[3-(3,
8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]hexanoylamino]
propanoylamino]pentanoyl]amino]propylamino]propylamino]acetic acid
Canonical SMILES: C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC(=CC=C4)C(=O)NCCCCCC(=O)NCCC(=O)NC
(CCCN=C(N)N)C(=O)NCCCNCCCNCC(=O)O)N)N
Isomeric SMILES: C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC(=CC=C4)C(=O)NCCCCCC(=O)NCCC(=O)N
[C@@H](CCCN=C(N)N)C(=O)NCCCNCCCNCC(=O)O)N)N
InChI: InChI=1/C44H62N12O6/c1-56-37-27-32(46)14-16-34(37)33-15-13-31(45)26-35
(33)41(56)29-9-5-10-30(25-29)42(61)52-21-4-2-3-12-38(57)51-24-17-39(58)
55-36(11-6-22-54-44(47)48)43(62)53-23-8-19-49-18-7-20-50-28-40(59)60/h5,
9-10,13-16,25-27,36,46,49-50H,2-4,6-8,11-12,17-24,28,45H2,1H3,(H9,47,48,
51,52,53,54,55,57,58,59,60,61,62)/p+1/t36-/m0/s1/fC44H63N12O6/h46,51-53,
55,59H,47-48H2/q+1

 
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