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Ambamustine HCl

CAT: 0931-T2507L-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T2507L-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
83996-50-3
Target
Others
Related Pathways
Others
Bioactivity
Ambamustine HCl is a novel tripeptide anticancer.
Smiles
N(CCCl)(CCCl)C1=CC(C[C@@H](C(N[C@H](C(OCC)=O)CCSC)=O)NC([C@H](CC2=CC=C(F)C=C2)N)=O)=CC=C1.Cl
Molecular Formula
C29H40Cl3FN4O4S
Molecular Weight
666.08
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Amino-N-(1-(3-(bis(2-chloroethyl)amino)phenyl)-5-(ethoxycarbonyl)-7-(methylsulfanyl)-3-oxoheptan-2-yl)-3-(4-fluorophenyl)propanimidic acid--hydrogen chloride (1/1)
CAS Number83996-50-3
PubChem CID107773
IUPAC Nameethyl (2S,5S)-5-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-6-[3-[bis(2-chloroethyl)amino]phenyl]-2-(2-methylsulfanylethyl)-4-oxohexanoate;hydrochloride
Molecular FormulaC30H41Cl3FN3O4S
Molecular Weight665.1
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Heavy Atom Count42
Formal Charge0
Complexity785
SMILES
CCOC(=O)[C@H](CCSC)CC(=O)[C@H](CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)[C@H](CC2=CC=C(C=C2)F)N.Cl
InChI
InChI=1S/C30H40Cl2FN3O4S.ClH/c1-3-40-30(39)23(11-16-41-2)20-28(37)27(35-29(38)26(34)18-21-7-9-24(33)10-8-21)19-22-5-4-6-25(17-22)36(14-12-31)15-13-32;/h4-10,17,23,26-27H,3,11-16,18-20,34H2,1-2H3,(H,35,38);1H/t23-,26+,27+;/m1./s1
InChIKey
GLFJQXMGTAJTGY-AVBZIYQWSA-N
Chemical Structure
2D Structure
2D structure of 2-Amino-N-(1-(3-(bis(2-chloroethyl)amino)phenyl)-5-(ethoxycarbonyl)-7-(methylsulfanyl)-3-oxoheptan-2-yl)-3-(4-fluorophenyl)propanimidic acid--hydrogen chloride (1/1)
CAS: 83996-50-3
CID: 107773
Formula: C30H41Cl3FN3O4S
MW: 665.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight665.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Exact Mass663.186739
Monoisotopic Mass663.186739
Topological Polar Surface Area127 Ų
Heavy Atom Count42
Formal Charge0
Complexity785
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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