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Chemistry

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Also known as: Q635415
Molecular Formula
C24H35N5O11
Molecular Weight
569.6  g/mol
InChI Key
RTQWWZBSTRGEAV-PKHIMPSTSA-N

Ibritumomab Tiuxetan
1 2D Structure

Ibritumomab Tiuxetan

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(methylcarbamoylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid
2.1.2 InChI
InChI=1S/C24H35N5O11/c1-15(28(11-20(32)33)12-21(34)35)8-27(10-19(30)31)9-18(29(13-22(36)37)14-23(38)39)7-16-3-5-17(6-4-16)26-24(40)25-2/h3-6,15,18H,7-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H2,25,26,40)/t15?,18-/m0/s1
2.1.3 InChI Key
RTQWWZBSTRGEAV-PKHIMPSTSA-N
2.1.4 Canonical SMILES
CC(CN(CC(CC1=CC=C(C=C1)NC(=O)NC)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
2.1.5 Isomeric SMILES
CC(CN(C[C@H](CC1=CC=C(C=C1)NC(=O)NC)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Q635415

2.3 Create Date
2014-07-01
3 Chemical and Physical Properties
Molecular Weight 569.6 g/mol
Molecular Formula C24H35N5O11
XLogP3-7.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count19
Exact Mass569.23330695 g/mol
Monoisotopic Mass569.23330695 g/mol
Topological Polar Surface Area237 Ų
Heavy Atom Count40
Formal Charge0
Complexity862
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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